GENERAL INFO

Title: 000285686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19ClN6O
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: -1597.62626879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1884 -6.4050 2.5122 6.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2461 -162.3973 -164.8822 24.2007 -27.0763 1.5953

JOB |

Energies

Energy Value Units
SCF Done: -1597.62626712 Eh
Zero-point correction 0.352000 Eh
Thermal correction to Energy 0.377901 Eh
Thermal correction to Enthalpy 0.378845 Eh
Thermal correction to Gibbs Free Energy 0.293236 Eh
Sum of electronic and zero-point Energies -1597.274267 Eh
Sum of electronic and thermal Energies -1597.248366 Eh
Sum of electronic and thermal Enthalpies -1597.247422 Eh
Sum of electronic and thermal Free Energies -1597.333031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4211 -6.6651 1.6635 6.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9765 -165.0869 -161.8610 -36.4280 -7.0010 -0.8573

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