GENERAL INFO

Title: 000185776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -857.732654165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 0.2691 0.5395 1.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1288 -134.0511 -132.5574 -2.3642 2.1674 4.5249

JOB |

Energies

Energy Value Units
SCF Done: -857.732565244 Eh
Zero-point correction 0.513757 Eh
Thermal correction to Energy 0.538615 Eh
Thermal correction to Enthalpy 0.539559 Eh
Thermal correction to Gibbs Free Energy 0.453286 Eh
Sum of electronic and zero-point Energies -857.218808 Eh
Sum of electronic and thermal Energies -857.193951 Eh
Sum of electronic and thermal Enthalpies -857.193006 Eh
Sum of electronic and thermal Free Energies -857.279280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3156 -0.2593 -0.5895 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0737 -134.7007 -131.7297 2.6233 -2.0014 4.3385

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