GENERAL INFO

Title: 000267022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165457
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: -2941.50631343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8091 -1.7633 1.7553 4.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5295 -222.3643 -182.8013 -4.0876 4.3009 -3.8034

JOB |

Energies

Energy Value Units
SCF Done: -2941.50626083 Eh
Zero-point correction 0.317471 Eh
Thermal correction to Energy 0.345917 Eh
Thermal correction to Enthalpy 0.346861 Eh
Thermal correction to Gibbs Free Energy 0.252734 Eh
Sum of electronic and zero-point Energies -2941.188790 Eh
Sum of electronic and thermal Energies -2941.160344 Eh
Sum of electronic and thermal Enthalpies -2941.159399 Eh
Sum of electronic and thermal Free Energies -2941.253527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1709 -2.7490 1.7567 4.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6042 -209.6043 -182.6820 12.0619 -5.1892 -3.6556

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