GENERAL INFO

Title: 000114234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.147263085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9494 0.2497 -0.8884 2.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9729 -81.9747 -83.3742 2.8804 -3.2189 1.5537

JOB |

Energies

Energy Value Units
SCF Done: -546.147312686 Eh
Zero-point correction 0.336100 Eh
Thermal correction to Energy 0.351711 Eh
Thermal correction to Enthalpy 0.352655 Eh
Thermal correction to Gibbs Free Energy 0.294315 Eh
Sum of electronic and zero-point Energies -545.811212 Eh
Sum of electronic and thermal Energies -545.795602 Eh
Sum of electronic and thermal Enthalpies -545.794657 Eh
Sum of electronic and thermal Free Energies -545.852998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9323 -0.2212 -0.9323 2.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8010 -81.8753 -83.6149 2.7837 3.5537 -1.5596

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