GENERAL INFO

Title: 000143084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 2
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: -420.206641625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.2941 -1.5793 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3292 -42.9232 -50.4730 -0.0025 0.0012 2.8152

JOB |

Energies

Energy Value Units
SCF Done: -420.206643838 Eh
Zero-point correction 0.111320 Eh
Thermal correction to Energy 0.118574 Eh
Thermal correction to Enthalpy 0.119518 Eh
Thermal correction to Gibbs Free Energy 0.079487 Eh
Sum of electronic and zero-point Energies -420.095324 Eh
Sum of electronic and thermal Energies -420.088070 Eh
Sum of electronic and thermal Enthalpies -420.087126 Eh
Sum of electronic and thermal Free Energies -420.127157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2452 1.6181 2.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3291 -42.7773 -50.2825 0.0000 0.0002 -2.4549

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