GENERAL INFO

Title: 000250290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28Cl2O2
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: -1848.07398919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9681 0.2880 1.4674 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7410 -152.5851 -159.6113 -2.0278 19.1827 7.8539

JOB |

Energies

Energy Value Units
SCF Done: -1848.07406518 Eh
Zero-point correction 0.438385 Eh
Thermal correction to Energy 0.461797 Eh
Thermal correction to Enthalpy 0.462741 Eh
Thermal correction to Gibbs Free Energy 0.388501 Eh
Sum of electronic and zero-point Energies -1847.635680 Eh
Sum of electronic and thermal Energies -1847.612268 Eh
Sum of electronic and thermal Enthalpies -1847.611324 Eh
Sum of electronic and thermal Free Energies -1847.685564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9790 0.0881 -1.4609 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5674 -156.9155 -154.8397 7.3689 -17.5626 8.6649

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