GENERAL INFO

Title: 000188287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.584127855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 1.5670 -1.0809 1.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6958 -46.6884 -59.6515 -5.7710 3.2086 2.6098

JOB |

Energies

Energy Value Units
SCF Done: -496.584130768 Eh
Zero-point correction 0.137157 Eh
Thermal correction to Energy 0.146794 Eh
Thermal correction to Enthalpy 0.147738 Eh
Thermal correction to Gibbs Free Energy 0.102622 Eh
Sum of electronic and zero-point Energies -496.446974 Eh
Sum of electronic and thermal Energies -496.437337 Eh
Sum of electronic and thermal Enthalpies -496.436393 Eh
Sum of electronic and thermal Free Energies -496.481509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 1.5237 -1.1075 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7469 -45.8478 -58.9155 -5.0070 2.4943 1.1922

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