GENERAL INFO

Title: 000211528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126151
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: -1545.94749705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2489 3.6260 -1.9796 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7160 -164.0242 -168.5532 -16.0307 -2.7143 10.1860

JOB |

Energies

Energy Value Units
SCF Done: -1545.94746630 Eh
Zero-point correction 0.324040 Eh
Thermal correction to Energy 0.346081 Eh
Thermal correction to Enthalpy 0.347025 Eh
Thermal correction to Gibbs Free Energy 0.269143 Eh
Sum of electronic and zero-point Energies -1545.623426 Eh
Sum of electronic and thermal Energies -1545.601385 Eh
Sum of electronic and thermal Enthalpies -1545.600441 Eh
Sum of electronic and thermal Free Energies -1545.678324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3999 3.2490 -2.5328 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6710 -153.6655 -171.4511 -16.3936 2.1594 9.7521

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