GENERAL INFO

Title: 000152189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.481373499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7990 -0.5891 1.3865 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2511 -74.8904 -57.7694 3.5563 4.8058 1.2460

JOB |

Energies

Energy Value Units
SCF Done: -532.481363636 Eh
Zero-point correction 0.111687 Eh
Thermal correction to Energy 0.121353 Eh
Thermal correction to Enthalpy 0.122297 Eh
Thermal correction to Gibbs Free Energy 0.075757 Eh
Sum of electronic and zero-point Energies -532.369677 Eh
Sum of electronic and thermal Energies -532.360010 Eh
Sum of electronic and thermal Enthalpies -532.359066 Eh
Sum of electronic and thermal Free Energies -532.405607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 -0.7478 -1.3925 1.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0478 -75.0993 -58.0612 2.5397 4.9960 -0.2464

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