GENERAL INFO

Title: 000157582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94968
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: -425.972446300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0601 3.3964 0.0002 3.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0846 -69.8878 -59.1143 4.1992 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -425.972443392 Eh
Zero-point correction 0.208492 Eh
Thermal correction to Energy 0.218258 Eh
Thermal correction to Enthalpy 0.219203 Eh
Thermal correction to Gibbs Free Energy 0.174555 Eh
Sum of electronic and zero-point Energies -425.763951 Eh
Sum of electronic and thermal Energies -425.754185 Eh
Sum of electronic and thermal Enthalpies -425.753241 Eh
Sum of electronic and thermal Free Energies -425.797888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 -3.4063 0.0000 3.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0884 -70.5307 -59.1142 4.3273 -0.0001 0.0002

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