GENERAL INFO

Title: 000142214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -686.897868863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1223 3.5993 -0.1812 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8263 -85.2916 -85.6534 2.6340 0.4705 2.0061

JOB |

Energies

Energy Value Units
SCF Done: -686.897872016 Eh
Zero-point correction 0.168322 Eh
Thermal correction to Energy 0.179593 Eh
Thermal correction to Enthalpy 0.180537 Eh
Thermal correction to Gibbs Free Energy 0.130993 Eh
Sum of electronic and zero-point Energies -686.729550 Eh
Sum of electronic and thermal Energies -686.718279 Eh
Sum of electronic and thermal Enthalpies -686.717335 Eh
Sum of electronic and thermal Free Energies -686.766879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1057 -3.6267 -0.1943 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4299 -85.4749 -85.6739 2.7277 -0.4935 -1.9970

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