GENERAL INFO

Title: 000280643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClN5O2
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: -1617.44080194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3229 1.8462 -1.5751 3.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7376 -160.0119 -158.1682 -20.9570 -5.3100 -0.5574

JOB |

Energies

Energy Value Units
SCF Done: -1617.44078897 Eh
Zero-point correction 0.338194 Eh
Thermal correction to Energy 0.364102 Eh
Thermal correction to Enthalpy 0.365046 Eh
Thermal correction to Gibbs Free Energy 0.280557 Eh
Sum of electronic and zero-point Energies -1617.102595 Eh
Sum of electronic and thermal Energies -1617.076687 Eh
Sum of electronic and thermal Enthalpies -1617.075743 Eh
Sum of electronic and thermal Free Energies -1617.160232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5775 1.9812 -0.8441 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4739 -154.6039 -163.5295 8.7950 -17.0711 -1.9323

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