GENERAL INFO

Title: 000298053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24Cl3N3
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: -2471.60388590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2899 -3.0430 -5.5539 6.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0411 -199.3288 -188.5535 2.9607 0.7642 1.0817

JOB |

Energies

Energy Value Units
SCF Done: -2471.60386723 Eh
Zero-point correction 0.423304 Eh
Thermal correction to Energy 0.450910 Eh
Thermal correction to Enthalpy 0.451854 Eh
Thermal correction to Gibbs Free Energy 0.359225 Eh
Sum of electronic and zero-point Energies -2471.180563 Eh
Sum of electronic and thermal Energies -2471.152957 Eh
Sum of electronic and thermal Enthalpies -2471.152013 Eh
Sum of electronic and thermal Free Energies -2471.244642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3303 -3.7161 -5.1082 6.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6423 -197.6475 -186.3943 3.0395 2.5601 3.9887

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