GENERAL INFO

Title: 000271903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2O2
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: -1845.66198947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5595 -3.2977 -2.1586 5.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6653 -155.6446 -151.7416 15.4797 -8.2067 -10.0559

JOB |

Energies

Energy Value Units
SCF Done: -1845.66202667 Eh
Zero-point correction 0.388779 Eh
Thermal correction to Energy 0.414006 Eh
Thermal correction to Enthalpy 0.414950 Eh
Thermal correction to Gibbs Free Energy 0.330260 Eh
Sum of electronic and zero-point Energies -1845.273247 Eh
Sum of electronic and thermal Energies -1845.248021 Eh
Sum of electronic and thermal Enthalpies -1845.247077 Eh
Sum of electronic and thermal Free Energies -1845.331767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0746 -2.7610 -1.9928 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2251 -151.0304 -152.8564 12.7594 -8.7828 -9.9163

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