GENERAL INFO

Title: 000079562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51252
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: -621.313326450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 1.5458 -0.0158 1.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9707 -94.3672 -86.6289 -1.8432 -0.0074 0.0984

JOB |

Energies

Energy Value Units
SCF Done: -621.313326590 Eh
Zero-point correction 0.337221 Eh
Thermal correction to Energy 0.355809 Eh
Thermal correction to Enthalpy 0.356753 Eh
Thermal correction to Gibbs Free Energy 0.289255 Eh
Sum of electronic and zero-point Energies -620.976106 Eh
Sum of electronic and thermal Energies -620.957518 Eh
Sum of electronic and thermal Enthalpies -620.956573 Eh
Sum of electronic and thermal Free Energies -621.024071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 1.5537 -0.0055 1.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9298 -94.2606 -86.6278 -2.0864 0.0075 0.0191

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