GENERAL INFO

Title: 000104575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -854.189772586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2405 1.7543 0.2467 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4478 -134.7459 -132.1526 -0.7538 1.1126 -0.6676

JOB |

Energies

Energy Value Units
SCF Done: -854.189751285 Eh
Zero-point correction 0.446857 Eh
Thermal correction to Energy 0.469497 Eh
Thermal correction to Enthalpy 0.470441 Eh
Thermal correction to Gibbs Free Energy 0.399562 Eh
Sum of electronic and zero-point Energies -853.742895 Eh
Sum of electronic and thermal Energies -853.720254 Eh
Sum of electronic and thermal Enthalpies -853.719310 Eh
Sum of electronic and thermal Free Energies -853.790189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 1.7684 -0.2318 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4422 -134.9007 -132.1336 0.6229 1.1506 0.6210

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