GENERAL INFO

Title: 000095644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60776
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: -425.978234943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 -1.5299 -1.1577 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5421 -62.4665 -60.5229 7.1171 3.2983 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -425.978224974 Eh
Zero-point correction 0.206568 Eh
Thermal correction to Energy 0.217382 Eh
Thermal correction to Enthalpy 0.218326 Eh
Thermal correction to Gibbs Free Energy 0.170480 Eh
Sum of electronic and zero-point Energies -425.771657 Eh
Sum of electronic and thermal Energies -425.760843 Eh
Sum of electronic and thermal Enthalpies -425.759899 Eh
Sum of electronic and thermal Free Energies -425.807745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 -1.9003 1.0864 3.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5861 -64.6837 -60.2681 -7.8237 2.5808 3.0855

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