GENERAL INFO

Title: 000032777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19324
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: -309.426727787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 -2.8321 0.0044 2.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7592 -45.5093 -43.7928 2.0214 -0.0075 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -309.426745822 Eh
Zero-point correction 0.143336 Eh
Thermal correction to Energy 0.151942 Eh
Thermal correction to Enthalpy 0.152886 Eh
Thermal correction to Gibbs Free Energy 0.110091 Eh
Sum of electronic and zero-point Energies -309.283410 Eh
Sum of electronic and thermal Energies -309.274804 Eh
Sum of electronic and thermal Enthalpies -309.273859 Eh
Sum of electronic and thermal Free Energies -309.316655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 2.8547 -0.0002 2.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5953 -45.6496 -43.7929 -1.7581 0.0053 -0.0006

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