GENERAL INFO

Title: 000023718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15882
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: -390.335129887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 0.6645 -1.2220 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2236 -56.3746 -61.6053 -0.9572 -2.0559 0.9510

JOB |

Energies

Energy Value Units
SCF Done: -390.335133291 Eh
Zero-point correction 0.243839 Eh
Thermal correction to Energy 0.255906 Eh
Thermal correction to Enthalpy 0.256850 Eh
Thermal correction to Gibbs Free Energy 0.208183 Eh
Sum of electronic and zero-point Energies -390.091294 Eh
Sum of electronic and thermal Energies -390.079227 Eh
Sum of electronic and thermal Enthalpies -390.078283 Eh
Sum of electronic and thermal Free Energies -390.126950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 0.7286 1.1886 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1953 -56.5298 -61.5094 0.8429 -2.1086 -1.2478

Report data Creative Commons License
This HTML file Creative Commons License