GENERAL INFO

Title: 000169462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -894.635842342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5536 -0.7720 2.1469 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6684 -134.7129 -136.0095 -3.6629 11.2820 -0.7194

JOB |

Energies

Energy Value Units
SCF Done: -894.635864561 Eh
Zero-point correction 0.504594 Eh
Thermal correction to Energy 0.526129 Eh
Thermal correction to Enthalpy 0.527073 Eh
Thermal correction to Gibbs Free Energy 0.456503 Eh
Sum of electronic and zero-point Energies -894.131271 Eh
Sum of electronic and thermal Energies -894.109735 Eh
Sum of electronic and thermal Enthalpies -894.108791 Eh
Sum of electronic and thermal Free Energies -894.179362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5392 -0.8245 -2.1443 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6302 -134.7450 -136.1009 4.0401 11.3300 0.5997

Report data Creative Commons License
This HTML file Creative Commons License