GENERAL INFO

Title: 000015595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.132858553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1338 -0.9927 0.3877 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6773 -83.8084 -81.0111 5.2611 -1.5040 -1.0272

JOB |

Energies

Energy Value Units
SCF Done: -546.132852353 Eh
Zero-point correction 0.340046 Eh
Thermal correction to Energy 0.354387 Eh
Thermal correction to Enthalpy 0.355331 Eh
Thermal correction to Gibbs Free Energy 0.300208 Eh
Sum of electronic and zero-point Energies -545.792807 Eh
Sum of electronic and thermal Energies -545.778466 Eh
Sum of electronic and thermal Enthalpies -545.777522 Eh
Sum of electronic and thermal Free Energies -545.832645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 0.9719 -0.4014 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7415 -83.7132 -81.0333 -5.1499 1.6007 -1.0007

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