GENERAL INFO

Title: 000104850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 3 N 4 O 1
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: -2523.55708329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6953 3.0804 0.7816 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4770 -203.1839 -186.8411 -11.7750 5.2494 -3.1844

JOB |

Energies

Energy Value Units
SCF Done: -2523.55699491 Eh
Zero-point correction 0.387299 Eh
Thermal correction to Energy 0.414742 Eh
Thermal correction to Enthalpy 0.415686 Eh
Thermal correction to Gibbs Free Energy 0.324976 Eh
Sum of electronic and zero-point Energies -2523.169696 Eh
Sum of electronic and thermal Energies -2523.142253 Eh
Sum of electronic and thermal Enthalpies -2523.141309 Eh
Sum of electronic and thermal Free Energies -2523.232019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6483 2.9968 -1.0861 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2906 -203.9212 -187.5566 12.9913 3.9620 4.6179

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