GENERAL INFO

Title: 000006494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3600
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: -309.363579209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1517 -1.0802 1.7745 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4992 -39.0973 -46.9436 4.5924 1.5245 0.5694

JOB |

Energies

Energy Value Units
SCF Done: -309.363554660 Eh
Zero-point correction 0.141409 Eh
Thermal correction to Energy 0.150432 Eh
Thermal correction to Enthalpy 0.151377 Eh
Thermal correction to Gibbs Free Energy 0.108834 Eh
Sum of electronic and zero-point Energies -309.222146 Eh
Sum of electronic and thermal Energies -309.213122 Eh
Sum of electronic and thermal Enthalpies -309.212178 Eh
Sum of electronic and thermal Free Energies -309.254720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8190 -1.3654 -1.7630 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9976 -37.0477 -46.8847 -3.6038 1.5307 -1.1909

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