GENERAL INFO

Title: 000085389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.001933712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3206 -1.1995 1.8980 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9338 -85.1182 -87.2162 -2.7989 5.9330 -0.7956

JOB |

Energies

Energy Value Units
SCF Done: -620.001934794 Eh
Zero-point correction 0.313538 Eh
Thermal correction to Energy 0.331479 Eh
Thermal correction to Enthalpy 0.332423 Eh
Thermal correction to Gibbs Free Energy 0.265190 Eh
Sum of electronic and zero-point Energies -619.688396 Eh
Sum of electronic and thermal Energies -619.670456 Eh
Sum of electronic and thermal Enthalpies -619.669512 Eh
Sum of electronic and thermal Free Energies -619.736745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2988 1.2324 1.8921 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9356 -85.3956 -87.0537 -2.6856 -6.0307 0.5830

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