GENERAL INFO

Title: 000008093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.144294808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3077 -3.0346 0.4997 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6112 -61.7394 -56.0862 -9.1492 1.7917 0.9143

JOB |

Energies

Energy Value Units
SCF Done: -389.144215664 Eh
Zero-point correction 0.221418 Eh
Thermal correction to Energy 0.232827 Eh
Thermal correction to Enthalpy 0.233771 Eh
Thermal correction to Gibbs Free Energy 0.182972 Eh
Sum of electronic and zero-point Energies -388.922797 Eh
Sum of electronic and thermal Energies -388.911389 Eh
Sum of electronic and thermal Enthalpies -388.910445 Eh
Sum of electronic and thermal Free Energies -388.961243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -3.0732 0.1814 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4647 -62.1513 -55.9242 -9.4717 0.8223 0.0976

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