GENERAL INFO

Title: 000030247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.870188738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4210 0.4994 -1.1040 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5936 -85.2798 -87.3353 7.6003 -6.6573 3.9973

JOB |

Energies

Energy Value Units
SCF Done: -618.870188921 Eh
Zero-point correction 0.290596 Eh
Thermal correction to Energy 0.308704 Eh
Thermal correction to Enthalpy 0.309648 Eh
Thermal correction to Gibbs Free Energy 0.239895 Eh
Sum of electronic and zero-point Energies -618.579592 Eh
Sum of electronic and thermal Energies -618.561485 Eh
Sum of electronic and thermal Enthalpies -618.560540 Eh
Sum of electronic and thermal Free Energies -618.630294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 0.6327 -1.0639 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7119 -86.6364 -86.9220 7.8410 -6.1692 4.3899

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