GENERAL INFO

Title: 000018613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -382.144197059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0005 -0.0080 0.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9345 -40.3563 -48.0534 6.8261 0.0304 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -382.144197325 Eh
Zero-point correction 0.101995 Eh
Thermal correction to Energy 0.110363 Eh
Thermal correction to Enthalpy 0.111307 Eh
Thermal correction to Gibbs Free Energy 0.068512 Eh
Sum of electronic and zero-point Energies -382.042203 Eh
Sum of electronic and thermal Energies -382.033834 Eh
Sum of electronic and thermal Enthalpies -382.032890 Eh
Sum of electronic and thermal Free Energies -382.075685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0005 -0.0080 0.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8929 -40.3978 -48.0534 6.9633 -0.0271 0.0072

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