GENERAL INFO

Title: 000083289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55496
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: -621.281517787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 -0.6953 1.4794 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8219 -91.5739 -87.9129 -3.4748 2.7741 0.6337

JOB |

Energies

Energy Value Units
SCF Done: -621.281506226 Eh
Zero-point correction 0.340175 Eh
Thermal correction to Energy 0.357113 Eh
Thermal correction to Enthalpy 0.358057 Eh
Thermal correction to Gibbs Free Energy 0.294925 Eh
Sum of electronic and zero-point Energies -620.941331 Eh
Sum of electronic and thermal Energies -620.924393 Eh
Sum of electronic and thermal Enthalpies -620.923449 Eh
Sum of electronic and thermal Free Energies -620.986581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4951 -0.7512 -1.4546 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6984 -91.6711 -87.8353 3.5550 2.7246 -0.5120

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