GENERAL INFO

Title: 000085904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -659.097672304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2926 1.2682 0.4810 5.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8243 -93.6347 -97.6605 7.7500 -0.4960 0.8899

JOB |

Energies

Energy Value Units
SCF Done: -659.097652522 Eh
Zero-point correction 0.330523 Eh
Thermal correction to Energy 0.347482 Eh
Thermal correction to Enthalpy 0.348427 Eh
Thermal correction to Gibbs Free Energy 0.286624 Eh
Sum of electronic and zero-point Energies -658.767129 Eh
Sum of electronic and thermal Energies -658.750170 Eh
Sum of electronic and thermal Enthalpies -658.749226 Eh
Sum of electronic and thermal Free Energies -658.811029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2880 -1.3207 0.3782 5.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3226 -93.7974 -97.7467 8.2090 0.9415 -0.7956

Report data Creative Commons License
This HTML file Creative Commons License