GENERAL INFO

Title: 000240101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClN3O2
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: -1508.08882749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1600 -1.6864 0.5029 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0993 -155.0162 -143.0487 17.8409 -5.8107 -3.5982

JOB |

Energies

Energy Value Units
SCF Done: -1508.08879612 Eh
Zero-point correction 0.331454 Eh
Thermal correction to Energy 0.354056 Eh
Thermal correction to Enthalpy 0.355000 Eh
Thermal correction to Gibbs Free Energy 0.278179 Eh
Sum of electronic and zero-point Energies -1507.757342 Eh
Sum of electronic and thermal Energies -1507.734741 Eh
Sum of electronic and thermal Enthalpies -1507.733796 Eh
Sum of electronic and thermal Free Energies -1507.810617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 -1.1804 -0.9629 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4545 -149.5843 -142.6267 -11.7259 -10.8796 2.1583

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