GENERAL INFO

Title: 000267265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl4N6O4
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: -3202.46632778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1451 0.2473 -4.0639 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1827 -216.6712 -219.5869 -14.7882 6.5890 3.1748

JOB |

Energies

Energy Value Units
SCF Done: -3202.46637619 Eh
Zero-point correction 0.362515 Eh
Thermal correction to Energy 0.395106 Eh
Thermal correction to Enthalpy 0.396050 Eh
Thermal correction to Gibbs Free Energy 0.291156 Eh
Sum of electronic and zero-point Energies -3202.103861 Eh
Sum of electronic and thermal Energies -3202.071270 Eh
Sum of electronic and thermal Enthalpies -3202.070326 Eh
Sum of electronic and thermal Free Energies -3202.175220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1201 -1.5442 3.7807 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0593 -226.7468 -216.8810 14.8932 1.1504 1.1827

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