GENERAL INFO

Title: 000259908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl4N2O
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: -2758.26818268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8853 -2.4219 2.3801 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5712 -192.0501 -184.2454 -15.9067 12.2467 4.6319

JOB |

Energies

Energy Value Units
SCF Done: -2758.26818737 Eh
Zero-point correction 0.329022 Eh
Thermal correction to Energy 0.355105 Eh
Thermal correction to Enthalpy 0.356049 Eh
Thermal correction to Gibbs Free Energy 0.268518 Eh
Sum of electronic and zero-point Energies -2757.939165 Eh
Sum of electronic and thermal Energies -2757.913082 Eh
Sum of electronic and thermal Enthalpies -2757.912138 Eh
Sum of electronic and thermal Free Energies -2757.999669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 2.5099 -2.3137 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2353 -192.4134 -184.5380 17.1649 -12.1104 4.7509

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