GENERAL INFO

Title: 000165808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 3 N 3 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: -2432.62045037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6727 1.5190 -4.9144 6.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7248 -197.2550 -185.7590 -2.4268 10.8408 -10.7514

JOB |

Energies

Energy Value Units
SCF Done: -2432.62046009 Eh
Zero-point correction 0.410805 Eh
Thermal correction to Energy 0.438968 Eh
Thermal correction to Enthalpy 0.439912 Eh
Thermal correction to Gibbs Free Energy 0.345687 Eh
Sum of electronic and zero-point Energies -2432.209655 Eh
Sum of electronic and thermal Energies -2432.181493 Eh
Sum of electronic and thermal Enthalpies -2432.180548 Eh
Sum of electronic and thermal Free Energies -2432.274773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2468 -1.7562 5.2124 6.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3717 -199.1052 -182.8661 -2.3971 -6.8771 -9.9627

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