GENERAL INFO

Title: 000109395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85356
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: -621.300409088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4182 1.5632 0.9162 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2247 -92.1036 -89.9279 7.9333 5.6752 -2.6012

JOB |

Energies

Energy Value Units
SCF Done: -621.300388265 Eh
Zero-point correction 0.337982 Eh
Thermal correction to Energy 0.355781 Eh
Thermal correction to Enthalpy 0.356725 Eh
Thermal correction to Gibbs Free Energy 0.290256 Eh
Sum of electronic and zero-point Energies -620.962406 Eh
Sum of electronic and thermal Energies -620.944607 Eh
Sum of electronic and thermal Enthalpies -620.943663 Eh
Sum of electronic and thermal Free Energies -621.010132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 -1.5987 0.9423 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8073 -92.5250 -90.0860 7.7842 -5.7496 2.8776

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