GENERAL INFO

Title: 000261100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16ClN3O
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: -1545.97735729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4311 -3.9937 -0.0952 5.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1182 -168.9946 -156.1273 8.6308 -8.1363 6.2818

JOB |

Energies

Energy Value Units
SCF Done: -1545.97734612 Eh
Zero-point correction 0.321824 Eh
Thermal correction to Energy 0.344443 Eh
Thermal correction to Enthalpy 0.345387 Eh
Thermal correction to Gibbs Free Energy 0.266246 Eh
Sum of electronic and zero-point Energies -1545.655522 Eh
Sum of electronic and thermal Energies -1545.632903 Eh
Sum of electronic and thermal Enthalpies -1545.631959 Eh
Sum of electronic and thermal Free Energies -1545.711101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5681 3.6859 -1.0708 5.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9920 -169.6057 -153.9295 9.7916 6.4069 -2.2662

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