GENERAL INFO

Title: 000252869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20Cl3N3
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: -2469.24757822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4454 -2.0002 -0.6524 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1209 -197.7637 -204.2135 0.1010 -4.7782 14.3099

JOB |

Energies

Energy Value Units
SCF Done: -2469.24760701 Eh
Zero-point correction 0.379643 Eh
Thermal correction to Energy 0.405970 Eh
Thermal correction to Enthalpy 0.406914 Eh
Thermal correction to Gibbs Free Energy 0.319393 Eh
Sum of electronic and zero-point Energies -2468.867964 Eh
Sum of electronic and thermal Energies -2468.841637 Eh
Sum of electronic and thermal Enthalpies -2468.840693 Eh
Sum of electronic and thermal Free Energies -2468.928214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 1.7701 1.1716 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6735 -205.5809 -196.2082 -0.5229 5.9134 13.7898

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