GENERAL INFO

Title: 000073881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42990
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: -307.010025739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 -0.8204 -0.0005 1.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3483 -36.4945 -45.7008 1.7157 0.0108 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -307.010025780 Eh
Zero-point correction 0.100787 Eh
Thermal correction to Energy 0.106820 Eh
Thermal correction to Enthalpy 0.107764 Eh
Thermal correction to Gibbs Free Energy 0.070981 Eh
Sum of electronic and zero-point Energies -306.909239 Eh
Sum of electronic and thermal Energies -306.903206 Eh
Sum of electronic and thermal Enthalpies -306.902262 Eh
Sum of electronic and thermal Free Energies -306.939045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7589 0.8207 0.0018 1.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2780 -36.4870 -45.7010 1.6735 -0.0041 -0.0093

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