1. Job type: Single-point energy calculation plus second derivatives, including
harmonic vibrational analysis
Method: Hartree-Fock (HF)
Basis set: STO-3G
SCF Type: Restricted Hartree-Fock (RHF)
Stoichiometric formula: C12H6O4
Number of atoms: 22
Molecular multiplicity: 1
Molecular charge: 0
Dipole moment (Debye): 542.11
E(Hartree) = -745.3054435
E(kcal/mol) = -467686.62
Program terminated normally: No
-----------------ADDITIONAL INFORMATION-----------------
---Calculated Charges---
Atom Mulliken Lowdin
1 C -4.00 -4.00
2 C -4.00 -4.00
3 C -4.00 -4.00
4 O -2.00 -2.00
5 C -4.00 -3.99
2. 6 C -0.75 -0.85
7 H -0.99 -0.81
8 C +3.96 +3.80
9 C +4.00 +4.00
10 C +3.99 +4.00
11 H +1.00 +1.00
12 H +1.00 +1.00
13 O -1.22 -1.14
14 O -2.00 -2.00
15 O -2.00 -2.00
16 C -4.42 -3.66
17 C +4.42 +3.66
18 C +3.99 +4.00
19 H +1.00 +1.00
20 H +1.00 +1.00
21 C +4.00 +4.00
22 H +1.00 +1.00