GENERAL INFO

Title: 000122640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91855
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: -620.079164583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 1.5967 -1.4392 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2975 -90.3719 -91.8517 3.1604 -12.0611 -5.9639

JOB |

Energies

Energy Value Units
SCF Done: -620.079192685 Eh
Zero-point correction 0.314514 Eh
Thermal correction to Energy 0.332626 Eh
Thermal correction to Enthalpy 0.333570 Eh
Thermal correction to Gibbs Free Energy 0.264136 Eh
Sum of electronic and zero-point Energies -619.764679 Eh
Sum of electronic and thermal Energies -619.746566 Eh
Sum of electronic and thermal Enthalpies -619.745622 Eh
Sum of electronic and thermal Free Energies -619.815057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 -0.1781 2.1898 3.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0599 -96.6325 -85.8733 5.6836 11.6292 0.0160

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