GENERAL INFO

Title: 000089569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2
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: -465.474807802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5020 -0.9014 -3.5813 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4923 -62.1911 -63.4668 -1.5307 3.6377 -7.0213

JOB |

Energies

Energy Value Units
SCF Done: -465.474820591 Eh
Zero-point correction 0.249022 Eh
Thermal correction to Energy 0.262279 Eh
Thermal correction to Enthalpy 0.263223 Eh
Thermal correction to Gibbs Free Energy 0.210322 Eh
Sum of electronic and zero-point Energies -465.225799 Eh
Sum of electronic and thermal Energies -465.212541 Eh
Sum of electronic and thermal Enthalpies -465.211597 Eh
Sum of electronic and thermal Free Energies -465.264498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4528 0.4867 -3.6807 3.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5331 -60.6085 -65.1757 -1.7909 -3.4732 6.7060

Report data Creative Commons License
This HTML file Creative Commons License