GENERAL INFO

Title: 000022799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 4 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2571.89315890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1248 3.5609 2.0951 16.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0009 -104.1584 -131.5294 6.3866 1.7164 8.5942

JOB |

Energies

Energy Value Units
SCF Done: -2571.89318838 Eh
Zero-point correction 0.378261 Eh
Thermal correction to Energy 0.402591 Eh
Thermal correction to Enthalpy 0.403535 Eh
Thermal correction to Gibbs Free Energy 0.323725 Eh
Sum of electronic and zero-point Energies -2571.514928 Eh
Sum of electronic and thermal Energies -2571.490597 Eh
Sum of electronic and thermal Enthalpies -2571.489653 Eh
Sum of electronic and thermal Free Energies -2571.569463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2198 -0.7327 3.4936 20.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5484 -132.6990 -100.3964 2.9604 5.2246 6.5710

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