GENERAL INFO

Title: 000219508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128841
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: -389.140756377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9751 0.1998 -2.5054 3.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9671 -56.4277 -59.0997 -0.8742 5.5311 0.9274

JOB |

Energies

Energy Value Units
SCF Done: -389.140723805 Eh
Zero-point correction 0.220808 Eh
Thermal correction to Energy 0.232912 Eh
Thermal correction to Enthalpy 0.233856 Eh
Thermal correction to Gibbs Free Energy 0.183019 Eh
Sum of electronic and zero-point Energies -388.919916 Eh
Sum of electronic and thermal Energies -388.907812 Eh
Sum of electronic and thermal Enthalpies -388.906868 Eh
Sum of electronic and thermal Free Energies -388.957705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8220 0.4863 -2.5812 3.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5712 -56.6397 -59.5839 -1.4164 5.7558 1.1973

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