GENERAL INFO

Title: 000017586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11611
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: -311.826729215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 0.9654 1.1053 1.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6761 -45.9437 -45.8719 0.4012 -0.8774 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -311.826748762 Eh
Zero-point correction 0.188855 Eh
Thermal correction to Energy 0.198657 Eh
Thermal correction to Enthalpy 0.199601 Eh
Thermal correction to Gibbs Free Energy 0.154015 Eh
Sum of electronic and zero-point Energies -311.637893 Eh
Sum of electronic and thermal Energies -311.628092 Eh
Sum of electronic and thermal Enthalpies -311.627148 Eh
Sum of electronic and thermal Free Energies -311.672734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1685 0.9753 1.1109 1.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6339 -46.0454 -45.8366 0.1620 -0.8378 0.0559

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