GENERAL INFO

Title: 000138565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -426.011593462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3525 0.1232 1.5208 3.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6087 -59.0467 -60.4814 -0.6705 -5.2204 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -426.011589203 Eh
Zero-point correction 0.211105 Eh
Thermal correction to Energy 0.219844 Eh
Thermal correction to Enthalpy 0.220788 Eh
Thermal correction to Gibbs Free Energy 0.177662 Eh
Sum of electronic and zero-point Energies -425.800485 Eh
Sum of electronic and thermal Energies -425.791746 Eh
Sum of electronic and thermal Enthalpies -425.790801 Eh
Sum of electronic and thermal Free Energies -425.833927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3500 0.1691 1.5220 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9566 -59.0694 -60.4474 -0.9123 -5.2680 -0.0433

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