GENERAL INFO

Title: 000010438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7592
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: -425.978919016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0517 2.3781 0.0197 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9929 -62.2405 -63.2911 -0.1664 -0.0858 -0.0785

JOB |

Energies

Energy Value Units
SCF Done: -425.978921425 Eh
Zero-point correction 0.202825 Eh
Thermal correction to Energy 0.214807 Eh
Thermal correction to Enthalpy 0.215752 Eh
Thermal correction to Gibbs Free Energy 0.163976 Eh
Sum of electronic and zero-point Energies -425.776096 Eh
Sum of electronic and thermal Energies -425.764114 Eh
Sum of electronic and thermal Enthalpies -425.763170 Eh
Sum of electronic and thermal Free Energies -425.814946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 -2.3785 -0.0271 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9957 -62.2738 -63.2871 -0.0378 0.2928 -0.0784

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