GENERAL INFO

Title: 000000996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1199
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: -307.051999160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 1.5919 0.0001 1.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9173 -34.3850 -45.4309 -5.2634 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -307.051999325 Eh
Zero-point correction 0.102178 Eh
Thermal correction to Energy 0.107825 Eh
Thermal correction to Enthalpy 0.108769 Eh
Thermal correction to Gibbs Free Energy 0.073070 Eh
Sum of electronic and zero-point Energies -306.949821 Eh
Sum of electronic and thermal Energies -306.944175 Eh
Sum of electronic and thermal Enthalpies -306.943231 Eh
Sum of electronic and thermal Free Energies -306.978929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1645 1.5960 -0.0001 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6637 -34.6750 -45.4309 5.2302 -0.0003 -0.0001

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