GENERAL INFO

Title: 000022213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13822
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: -503.467799176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3115 -0.1592 0.5587 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1897 -67.5191 -67.0031 7.1571 -0.5357 -0.9146

JOB |

Energies

Energy Value Units
SCF Done: -503.467773711 Eh
Zero-point correction 0.254557 Eh
Thermal correction to Energy 0.268656 Eh
Thermal correction to Enthalpy 0.269600 Eh
Thermal correction to Gibbs Free Energy 0.211059 Eh
Sum of electronic and zero-point Energies -503.213217 Eh
Sum of electronic and thermal Energies -503.199118 Eh
Sum of electronic and thermal Enthalpies -503.198173 Eh
Sum of electronic and thermal Free Energies -503.256715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3187 0.0741 0.5471 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7141 -67.7571 -66.6599 6.9689 1.2900 0.8980

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