GENERAL INFO

Title: 000225389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.029493233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1547 1.0905 -0.7583 1.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6570 -88.3851 -85.0197 1.9336 -0.6386 -0.4425

JOB |

Energies

Energy Value Units
SCF Done: -620.029421908 Eh
Zero-point correction 0.313546 Eh
Thermal correction to Energy 0.331510 Eh
Thermal correction to Enthalpy 0.332455 Eh
Thermal correction to Gibbs Free Energy 0.264551 Eh
Sum of electronic and zero-point Energies -619.715876 Eh
Sum of electronic and thermal Energies -619.697912 Eh
Sum of electronic and thermal Enthalpies -619.696967 Eh
Sum of electronic and thermal Free Energies -619.764871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 1.5673 -0.7998 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4284 -88.8915 -85.0263 -0.9251 -0.7102 -0.0946

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