GENERAL INFO

Title: 000227107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29ClO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1388.69720222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2700 -0.5613 1.0388 6.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0586 -144.8813 -145.4891 -12.7603 18.6032 1.6422

JOB |

Energies

Energy Value Units
SCF Done: -1388.69726052 Eh
Zero-point correction 0.447649 Eh
Thermal correction to Energy 0.470070 Eh
Thermal correction to Enthalpy 0.471014 Eh
Thermal correction to Gibbs Free Energy 0.398234 Eh
Sum of electronic and zero-point Energies -1388.249612 Eh
Sum of electronic and thermal Energies -1388.227191 Eh
Sum of electronic and thermal Enthalpies -1388.226247 Eh
Sum of electronic and thermal Free Energies -1388.299026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2991 -0.3047 0.9663 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0410 -143.7214 -145.0554 -11.3597 17.4213 0.6082

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