GENERAL INFO

Title: 000118207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93155
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: -621.305168033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 0.9639 -1.5045 2.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3109 -89.1601 -92.4717 4.5645 -6.6645 2.9645

JOB |

Energies

Energy Value Units
SCF Done: -621.305167967 Eh
Zero-point correction 0.338629 Eh
Thermal correction to Energy 0.357083 Eh
Thermal correction to Enthalpy 0.358027 Eh
Thermal correction to Gibbs Free Energy 0.289635 Eh
Sum of electronic and zero-point Energies -620.966539 Eh
Sum of electronic and thermal Energies -620.948085 Eh
Sum of electronic and thermal Enthalpies -620.947141 Eh
Sum of electronic and thermal Free Energies -621.015533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0354 0.9226 -1.5404 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2784 -89.1381 -92.6984 4.3476 -6.8540 2.9936

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