GENERAL INFO

Title: 000107213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85379
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: -546.111787783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 -1.6969 0.8215 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1344 -80.3329 -81.8494 7.1065 -4.5465 3.3493

JOB |

Energies

Energy Value Units
SCF Done: -546.111779279 Eh
Zero-point correction 0.333141 Eh
Thermal correction to Energy 0.349736 Eh
Thermal correction to Enthalpy 0.350680 Eh
Thermal correction to Gibbs Free Energy 0.287333 Eh
Sum of electronic and zero-point Energies -545.778638 Eh
Sum of electronic and thermal Energies -545.762043 Eh
Sum of electronic and thermal Enthalpies -545.761099 Eh
Sum of electronic and thermal Free Energies -545.824447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 -1.7250 -0.7586 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3190 -80.6190 -81.5589 -7.4721 -4.3085 -3.3539

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