GENERAL INFO

Title: 000034721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.532809270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0231 -1.2777 1.0692 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5635 -67.9090 -69.0360 2.5711 -1.0282 -4.1721

JOB |

Energies

Energy Value Units
SCF Done: -503.532810134 Eh
Zero-point correction 0.255181 Eh
Thermal correction to Energy 0.268589 Eh
Thermal correction to Enthalpy 0.269533 Eh
Thermal correction to Gibbs Free Energy 0.214932 Eh
Sum of electronic and zero-point Energies -503.277630 Eh
Sum of electronic and thermal Energies -503.264222 Eh
Sum of electronic and thermal Enthalpies -503.263277 Eh
Sum of electronic and thermal Free Energies -503.317879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0322 1.2663 -1.0661 2.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5585 -68.1885 -68.7427 -2.7866 0.8865 -4.1099

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