GENERAL INFO

Title: 000140410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.945763755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 1.4446 -0.6115 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4044 -54.5449 -55.5992 -5.0028 1.1045 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -387.945606810 Eh
Zero-point correction 0.206222 Eh
Thermal correction to Energy 0.214361 Eh
Thermal correction to Enthalpy 0.215305 Eh
Thermal correction to Gibbs Free Energy 0.173671 Eh
Sum of electronic and zero-point Energies -387.739384 Eh
Sum of electronic and thermal Energies -387.731246 Eh
Sum of electronic and thermal Enthalpies -387.730302 Eh
Sum of electronic and thermal Free Energies -387.771936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 1.5292 -0.4215 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1596 -54.7822 -55.6216 -5.1439 0.4419 0.0722

Report data Creative Commons License
This HTML file Creative Commons License