GENERAL INFO

Title: 000267019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl4N4O2
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: -2941.51184541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2766 -1.6358 1.4892 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9515 -195.4248 -188.7790 7.6829 -4.7944 -4.3243

JOB |

Energies

Energy Value Units
SCF Done: -2941.51178594 Eh
Zero-point correction 0.317109 Eh
Thermal correction to Energy 0.344811 Eh
Thermal correction to Enthalpy 0.345755 Eh
Thermal correction to Gibbs Free Energy 0.254024 Eh
Sum of electronic and zero-point Energies -2941.194677 Eh
Sum of electronic and thermal Energies -2941.166975 Eh
Sum of electronic and thermal Enthalpies -2941.166031 Eh
Sum of electronic and thermal Free Energies -2941.257762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 -2.8410 1.2716 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9812 -204.1324 -189.8564 -13.4570 1.6148 -7.6637

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