GENERAL INFO

Title: 000219864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN5
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: -1466.03140071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8130 -1.0462 0.0900 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3965 -143.0254 -159.5098 -1.2918 0.2085 1.1763

JOB |

Energies

Energy Value Units
SCF Done: -1466.03138831 Eh
Zero-point correction 0.313616 Eh
Thermal correction to Energy 0.334506 Eh
Thermal correction to Enthalpy 0.335450 Eh
Thermal correction to Gibbs Free Energy 0.261646 Eh
Sum of electronic and zero-point Energies -1465.717773 Eh
Sum of electronic and thermal Energies -1465.696883 Eh
Sum of electronic and thermal Enthalpies -1465.695938 Eh
Sum of electronic and thermal Free Energies -1465.769742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7718 1.1161 0.0687 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2598 -142.7026 -159.5336 -1.6729 0.2967 -1.0184

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