GENERAL INFO

Title: 000118384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90293
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: -390.332551937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -1.0839 0.7613 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8293 -59.4867 -59.1015 -0.0714 -0.6382 0.3652

JOB |

Energies

Energy Value Units
SCF Done: -390.332547526 Eh
Zero-point correction 0.243419 Eh
Thermal correction to Energy 0.256031 Eh
Thermal correction to Enthalpy 0.256975 Eh
Thermal correction to Gibbs Free Energy 0.204262 Eh
Sum of electronic and zero-point Energies -390.089128 Eh
Sum of electronic and thermal Energies -390.076517 Eh
Sum of electronic and thermal Enthalpies -390.075573 Eh
Sum of electronic and thermal Free Energies -390.128285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5234 -1.0705 0.7658 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8086 -59.5341 -59.1720 -0.1300 -0.5893 0.4312

Report data Creative Commons License
This HTML file Creative Commons License