GENERAL INFO

Title: 000109413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85341
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: -621.309565396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4983 -1.1984 1.4557 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6499 -85.0917 -91.9510 -1.7788 5.6147 4.8324

JOB |

Energies

Energy Value Units
SCF Done: -621.309541713 Eh
Zero-point correction 0.336789 Eh
Thermal correction to Energy 0.354601 Eh
Thermal correction to Enthalpy 0.355545 Eh
Thermal correction to Gibbs Free Energy 0.289473 Eh
Sum of electronic and zero-point Energies -620.972753 Eh
Sum of electronic and thermal Energies -620.954941 Eh
Sum of electronic and thermal Enthalpies -620.953997 Eh
Sum of electronic and thermal Free Energies -621.020069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 -1.1047 -1.5270 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7313 -84.4967 -92.5398 1.4939 5.8097 -4.3657

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