GENERAL INFO

Title: 000289914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.100690815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 -2.7525 -0.0160 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1038 -66.5966 -56.1170 -0.1731 0.0547 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -389.100682296 Eh
Zero-point correction 0.222872 Eh
Thermal correction to Energy 0.233422 Eh
Thermal correction to Enthalpy 0.234366 Eh
Thermal correction to Gibbs Free Energy 0.186399 Eh
Sum of electronic and zero-point Energies -388.877811 Eh
Sum of electronic and thermal Energies -388.867261 Eh
Sum of electronic and thermal Enthalpies -388.866316 Eh
Sum of electronic and thermal Free Energies -388.914283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.7528 -0.0017 2.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1164 -67.0308 -56.1014 -0.0048 0.2218 -0.0069

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