GENERAL INFO

Title: 000181687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106001
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: -390.326310123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0865 1.1823 1.4753 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0608 -61.2653 -59.7117 3.8932 5.3120 -1.5900

JOB |

Energies

Energy Value Units
SCF Done: -390.326311150 Eh
Zero-point correction 0.245912 Eh
Thermal correction to Energy 0.258158 Eh
Thermal correction to Enthalpy 0.259102 Eh
Thermal correction to Gibbs Free Energy 0.207501 Eh
Sum of electronic and zero-point Energies -390.080399 Eh
Sum of electronic and thermal Energies -390.068153 Eh
Sum of electronic and thermal Enthalpies -390.067209 Eh
Sum of electronic and thermal Free Energies -390.118810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 1.1652 1.4872 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8876 -61.3228 -59.8217 3.7624 5.3003 -1.6960

Report data Creative Commons License
This HTML file Creative Commons License