GENERAL INFO

Title: 000154381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.086945399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8433 -0.4063 -1.8702 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7200 -85.7609 -92.4235 -0.9031 -6.0599 -2.9248

JOB |

Energies

Energy Value Units
SCF Done: -620.086933159 Eh
Zero-point correction 0.314713 Eh
Thermal correction to Energy 0.332158 Eh
Thermal correction to Enthalpy 0.333102 Eh
Thermal correction to Gibbs Free Energy 0.267464 Eh
Sum of electronic and zero-point Energies -619.772220 Eh
Sum of electronic and thermal Energies -619.754775 Eh
Sum of electronic and thermal Enthalpies -619.753831 Eh
Sum of electronic and thermal Free Energies -619.819469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 1.3742 -1.2739 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6041 -87.0478 -90.0415 5.4085 -4.0195 4.0038

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