GENERAL INFO

Title: 000181887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 1
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: -307.005029604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -0.3865 0.0007 0.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2055 -34.0895 -45.6796 -2.5735 -0.0041 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -307.005030589 Eh
Zero-point correction 0.100860 Eh
Thermal correction to Energy 0.106918 Eh
Thermal correction to Enthalpy 0.107862 Eh
Thermal correction to Gibbs Free Energy 0.070963 Eh
Sum of electronic and zero-point Energies -306.904170 Eh
Sum of electronic and thermal Energies -306.898113 Eh
Sum of electronic and thermal Enthalpies -306.897168 Eh
Sum of electronic and thermal Free Energies -306.934067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6263 0.3890 0.0018 0.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2084 -34.1110 -45.6797 -2.6055 0.0003 -0.0069

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