GENERAL INFO

Title: 000003151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 5 O 2
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: -1735.33675181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0358 0.5723 1.8416 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5416 -174.7262 -183.9608 21.1243 7.9921 -6.8774

JOB |

Energies

Energy Value Units
SCF Done: -1735.33654105 Eh
Zero-point correction 0.432525 Eh
Thermal correction to Energy 0.457683 Eh
Thermal correction to Enthalpy 0.458627 Eh
Thermal correction to Gibbs Free Energy 0.374551 Eh
Sum of electronic and zero-point Energies -1734.904016 Eh
Sum of electronic and thermal Energies -1734.878858 Eh
Sum of electronic and thermal Enthalpies -1734.877914 Eh
Sum of electronic and thermal Free Energies -1734.961990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0916 0.1276 -1.8638 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0048 -170.9650 -185.7061 -17.8731 12.1340 3.6895

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