GENERAL INFO

Title: 000260234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl4N2
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: -2722.29585195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6323 -0.0004 -0.0232 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9884 -184.2516 -177.8338 -0.0085 -0.0111 0.4043

JOB |

Energies

Energy Value Units
SCF Done: -2722.29569639 Eh
Zero-point correction 0.349640 Eh
Thermal correction to Energy 0.375954 Eh
Thermal correction to Enthalpy 0.376899 Eh
Thermal correction to Gibbs Free Energy 0.287620 Eh
Sum of electronic and zero-point Energies -2721.946057 Eh
Sum of electronic and thermal Energies -2721.919742 Eh
Sum of electronic and thermal Enthalpies -2721.918798 Eh
Sum of electronic and thermal Free Energies -2722.008077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6343 -0.0009 0.0001 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5259 -184.0018 -178.0942 0.0062 0.0003 1.3216

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