GENERAL INFO

Title: 000015395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -309.420099842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1442 -2.8979 0.0275 2.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6661 -45.8623 -44.0327 -2.3868 0.0138 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -309.420099648 Eh
Zero-point correction 0.143456 Eh
Thermal correction to Energy 0.152038 Eh
Thermal correction to Enthalpy 0.152982 Eh
Thermal correction to Gibbs Free Energy 0.109824 Eh
Sum of electronic and zero-point Energies -309.276644 Eh
Sum of electronic and thermal Energies -309.268061 Eh
Sum of electronic and thermal Enthalpies -309.267117 Eh
Sum of electronic and thermal Free Energies -309.310276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1215 -2.8990 -0.0040 2.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6773 -45.8896 -44.0324 -2.7689 -0.0070 -0.0056

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