GENERAL INFO

Title: 000063968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 2 N 5 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: -2114.64515903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 1.3200 0.8451 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5809 -171.9391 -188.1074 10.0904 -5.8221 -0.1069

JOB |

Energies

Energy Value Units
SCF Done: -2114.64526349 Eh
Zero-point correction 0.320306 Eh
Thermal correction to Energy 0.345882 Eh
Thermal correction to Enthalpy 0.346826 Eh
Thermal correction to Gibbs Free Energy 0.261979 Eh
Sum of electronic and zero-point Energies -2114.324957 Eh
Sum of electronic and thermal Energies -2114.299382 Eh
Sum of electronic and thermal Enthalpies -2114.298438 Eh
Sum of electronic and thermal Free Energies -2114.383284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 1.5495 0.5503 1.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0154 -164.8874 -188.9543 11.9512 -1.7031 -4.1393

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