GENERAL INFO

Title: 000008768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3
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: -495.395372743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6723 2.0890 0.0005 5.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7959 -49.4003 -60.1498 11.2770 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -495.395374365 Eh
Zero-point correction 0.114769 Eh
Thermal correction to Energy 0.123566 Eh
Thermal correction to Enthalpy 0.124511 Eh
Thermal correction to Gibbs Free Energy 0.081270 Eh
Sum of electronic and zero-point Energies -495.280605 Eh
Sum of electronic and thermal Energies -495.271808 Eh
Sum of electronic and thermal Enthalpies -495.270864 Eh
Sum of electronic and thermal Free Energies -495.314104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6949 -2.0378 0.0005 5.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0544 -49.6554 -60.1498 11.3250 0.0014 -0.0007

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