GENERAL INFO

Title: 000230998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.182952224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0384 -2.4084 -1.7726 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7964 -93.7907 -87.6714 8.4775 9.2642 -4.0251

JOB |

Energies

Energy Value Units
SCF Done: -584.182888822 Eh
Zero-point correction 0.337489 Eh
Thermal correction to Energy 0.356293 Eh
Thermal correction to Enthalpy 0.357237 Eh
Thermal correction to Gibbs Free Energy 0.286267 Eh
Sum of electronic and zero-point Energies -583.845400 Eh
Sum of electronic and thermal Energies -583.826596 Eh
Sum of electronic and thermal Enthalpies -583.825652 Eh
Sum of electronic and thermal Free Energies -583.896622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 2.1556 -2.0719 2.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7095 -92.9460 -88.3879 7.2842 -10.4006 4.6614

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