GENERAL INFO

Title: 000109318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85419
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: -620.082827532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 0.5166 -0.6547 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1040 -80.6779 -85.3418 2.0562 -3.2162 1.5978

JOB |

Energies

Energy Value Units
SCF Done: -620.082814428 Eh
Zero-point correction 0.313096 Eh
Thermal correction to Energy 0.329590 Eh
Thermal correction to Enthalpy 0.330534 Eh
Thermal correction to Gibbs Free Energy 0.269079 Eh
Sum of electronic and zero-point Energies -619.769719 Eh
Sum of electronic and thermal Energies -619.753224 Eh
Sum of electronic and thermal Enthalpies -619.752280 Eh
Sum of electronic and thermal Free Energies -619.813735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9727 0.4569 0.7130 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3057 -80.5133 -85.6011 -1.5822 -3.6937 -1.4085

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