GENERAL INFO

Title: 000086967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.912289850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -2.1992 -0.1776 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0272 -61.1493 -56.2423 6.7212 2.0497 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -387.912282392 Eh
Zero-point correction 0.199682 Eh
Thermal correction to Energy 0.211262 Eh
Thermal correction to Enthalpy 0.212206 Eh
Thermal correction to Gibbs Free Energy 0.160903 Eh
Sum of electronic and zero-point Energies -387.712600 Eh
Sum of electronic and thermal Energies -387.701021 Eh
Sum of electronic and thermal Enthalpies -387.700076 Eh
Sum of electronic and thermal Free Energies -387.751379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 1.9893 0.0785 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8658 -59.3073 -56.5044 6.9902 -1.0416 -1.1514

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