GENERAL INFO

Title: 000006660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.395052715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5304 -2.4843 -0.0007 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2059 -44.7858 -46.8351 -0.8882 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -383.395048901 Eh
Zero-point correction 0.127338 Eh
Thermal correction to Energy 0.135344 Eh
Thermal correction to Enthalpy 0.136288 Eh
Thermal correction to Gibbs Free Energy 0.094932 Eh
Sum of electronic and zero-point Energies -383.267711 Eh
Sum of electronic and thermal Energies -383.259705 Eh
Sum of electronic and thermal Enthalpies -383.258760 Eh
Sum of electronic and thermal Free Energies -383.300117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6858 -2.3154 0.0007 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2815 -44.8928 -46.8348 1.2881 0.0014 0.0004

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