GENERAL INFO

Title: 000286049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26Cl3N3O
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: -2547.97960783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9479 0.6422 0.2943 7.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3200 -209.2677 -203.3900 5.9723 -7.7037 -0.3223

JOB |

Energies

Energy Value Units
SCF Done: -2547.97961706 Eh
Zero-point correction 0.452250 Eh
Thermal correction to Energy 0.481051 Eh
Thermal correction to Enthalpy 0.481995 Eh
Thermal correction to Gibbs Free Energy 0.388397 Eh
Sum of electronic and zero-point Energies -2547.527367 Eh
Sum of electronic and thermal Energies -2547.498566 Eh
Sum of electronic and thermal Enthalpies -2547.497622 Eh
Sum of electronic and thermal Free Energies -2547.591220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8665 0.8112 1.0610 7.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4919 -206.6697 -208.2841 0.6511 -8.0299 -3.3122

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