GENERAL INFO

Title: 000278761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23Cl3N4O
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: -2600.89020920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3023 -5.3468 0.2743 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8795 -206.4495 -213.5552 21.1529 -6.1445 4.7707

JOB |

Energies

Energy Value Units
SCF Done: -2600.89016825 Eh
Zero-point correction 0.422212 Eh
Thermal correction to Energy 0.452637 Eh
Thermal correction to Enthalpy 0.453581 Eh
Thermal correction to Gibbs Free Energy 0.351900 Eh
Sum of electronic and zero-point Energies -2600.467956 Eh
Sum of electronic and thermal Energies -2600.437531 Eh
Sum of electronic and thermal Enthalpies -2600.436587 Eh
Sum of electronic and thermal Free Energies -2600.538268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5133 -5.0704 1.2315 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0267 -204.3574 -210.5801 -22.5607 0.2878 -5.8195

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