GENERAL INFO

Title: 000215379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16ClN3O2
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: -1621.12135690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9803 -3.2010 -0.5117 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9361 -154.4359 -170.2185 3.2668 1.4170 -2.3693

JOB |

Energies

Energy Value Units
SCF Done: -1621.12140458 Eh
Zero-point correction 0.328007 Eh
Thermal correction to Energy 0.351594 Eh
Thermal correction to Enthalpy 0.352539 Eh
Thermal correction to Gibbs Free Energy 0.270455 Eh
Sum of electronic and zero-point Energies -1620.793397 Eh
Sum of electronic and thermal Energies -1620.769810 Eh
Sum of electronic and thermal Enthalpies -1620.768866 Eh
Sum of electronic and thermal Free Energies -1620.850950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8945 -3.1693 -0.8938 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6220 -154.4863 -170.4538 4.2732 2.4591 -0.9994

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