GENERAL INFO

Title: 000136871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69242
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: -311.818729205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 1.4679 0.0342 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7325 -46.4501 -46.4603 -2.0245 -0.0700 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -311.818729873 Eh
Zero-point correction 0.187951 Eh
Thermal correction to Energy 0.197717 Eh
Thermal correction to Enthalpy 0.198661 Eh
Thermal correction to Gibbs Free Energy 0.154158 Eh
Sum of electronic and zero-point Energies -311.630779 Eh
Sum of electronic and thermal Energies -311.621013 Eh
Sum of electronic and thermal Enthalpies -311.620069 Eh
Sum of electronic and thermal Free Energies -311.664572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5090 1.4658 -0.0075 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7217 -46.5019 -46.4603 -1.9857 0.0024 -0.0094

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