GENERAL INFO

Title: 000297480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26Cl6N2O2
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: -3758.11639179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4477 -5.2133 -0.3094 5.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1768 -210.3854 -217.5439 -3.9670 -11.3837 -10.0620

JOB |

Energies

Energy Value Units
SCF Done: -3758.11643286 Eh
Zero-point correction 0.421683 Eh
Thermal correction to Energy 0.454227 Eh
Thermal correction to Enthalpy 0.455171 Eh
Thermal correction to Gibbs Free Energy 0.357501 Eh
Sum of electronic and zero-point Energies -3757.694750 Eh
Sum of electronic and thermal Energies -3757.662206 Eh
Sum of electronic and thermal Enthalpies -3757.661262 Eh
Sum of electronic and thermal Free Energies -3757.758932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5320 5.6834 0.8231 5.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5116 -211.5406 -218.8466 13.3855 7.5044 -12.5760

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