GENERAL INFO

Title: 000114613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -308.152864187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.3811 -0.0179 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9726 -49.3028 -37.2823 -0.0087 -0.1314 0.0976

JOB |

Energies

Energy Value Units
SCF Done: -308.152854844 Eh
Zero-point correction 0.120223 Eh
Thermal correction to Energy 0.127850 Eh
Thermal correction to Enthalpy 0.128794 Eh
Thermal correction to Gibbs Free Energy 0.088276 Eh
Sum of electronic and zero-point Energies -308.032632 Eh
Sum of electronic and thermal Energies -308.025005 Eh
Sum of electronic and thermal Enthalpies -308.024061 Eh
Sum of electronic and thermal Free Energies -308.064579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.3812 0.0001 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9838 -49.9054 -37.2703 -0.0013 0.1436 -0.0018

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