GENERAL INFO

Title: 000109368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85367
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: -546.148547750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0294 -0.1323 -1.4642 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6930 -80.8650 -84.9611 1.9290 -4.2088 1.9816

JOB |

Energies

Energy Value Units
SCF Done: -546.148489218 Eh
Zero-point correction 0.337296 Eh
Thermal correction to Energy 0.352683 Eh
Thermal correction to Enthalpy 0.353627 Eh
Thermal correction to Gibbs Free Energy 0.292766 Eh
Sum of electronic and zero-point Energies -545.811193 Eh
Sum of electronic and thermal Energies -545.795806 Eh
Sum of electronic and thermal Enthalpies -545.794862 Eh
Sum of electronic and thermal Free Energies -545.855723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 -0.0568 1.4747 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4988 -81.0945 -84.8879 -2.1803 -4.0682 -2.2046

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