GENERAL INFO

Title: 000117230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.304502901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9880 0.9496 -1.4825 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8719 -89.6498 -92.1584 4.1011 -5.9104 3.6205

JOB |

Energies

Energy Value Units
SCF Done: -621.304458161 Eh
Zero-point correction 0.338363 Eh
Thermal correction to Energy 0.356061 Eh
Thermal correction to Enthalpy 0.357005 Eh
Thermal correction to Gibbs Free Energy 0.290338 Eh
Sum of electronic and zero-point Energies -620.966095 Eh
Sum of electronic and thermal Energies -620.948397 Eh
Sum of electronic and thermal Enthalpies -620.947453 Eh
Sum of electronic and thermal Free Energies -621.014120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 0.8491 -1.5495 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8606 -89.2349 -92.7185 3.7352 -6.1784 3.4984

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