GENERAL INFO

Title: 000025099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -928.773657912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8056 -6.3485 2.8181 17.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7753 -154.1802 -145.7003 -27.4151 13.5170 10.7953

JOB |

Energies

Energy Value Units
SCF Done: -928.773664574 Eh
Zero-point correction 0.441292 Eh
Thermal correction to Energy 0.463222 Eh
Thermal correction to Enthalpy 0.464166 Eh
Thermal correction to Gibbs Free Energy 0.392077 Eh
Sum of electronic and zero-point Energies -928.332373 Eh
Sum of electronic and thermal Energies -928.310443 Eh
Sum of electronic and thermal Enthalpies -928.309498 Eh
Sum of electronic and thermal Free Energies -928.381587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8589 6.6294 2.8937 17.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0327 -155.2219 -145.6031 -28.4322 -14.0146 -11.0960

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