GENERAL INFO

Title: 000007910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -311.831177475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4406 1.2738 0.4828 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8050 -47.6030 -44.0933 0.6917 -2.7812 -1.0457

JOB |

Energies

Energy Value Units
SCF Done: -311.831172815 Eh
Zero-point correction 0.189135 Eh
Thermal correction to Energy 0.198631 Eh
Thermal correction to Enthalpy 0.199576 Eh
Thermal correction to Gibbs Free Energy 0.155239 Eh
Sum of electronic and zero-point Energies -311.642038 Eh
Sum of electronic and thermal Energies -311.632541 Eh
Sum of electronic and thermal Enthalpies -311.631597 Eh
Sum of electronic and thermal Free Energies -311.675934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5232 -1.1858 -0.4524 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8144 -47.4596 -44.3068 -1.0179 2.5796 -1.2641

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