GENERAL INFO

Title: 000086783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.336057281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6338 -0.0313 -1.2563 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4061 -57.5233 -60.2772 2.1421 3.0533 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -390.336061353 Eh
Zero-point correction 0.244616 Eh
Thermal correction to Energy 0.257038 Eh
Thermal correction to Enthalpy 0.257983 Eh
Thermal correction to Gibbs Free Energy 0.206174 Eh
Sum of electronic and zero-point Energies -390.091445 Eh
Sum of electronic and thermal Energies -390.079023 Eh
Sum of electronic and thermal Enthalpies -390.078079 Eh
Sum of electronic and thermal Free Energies -390.129888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6227 0.0056 -1.2711 2.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3455 -57.4944 -60.2879 2.0416 -3.0630 -0.0624

Report data Creative Commons License
This HTML file Creative Commons License