GENERAL INFO

Title: 000219874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15Cl2N5
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: -1925.41043722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5425 -0.8973 0.2764 1.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6796 -158.5688 -170.9957 11.1115 -1.2025 -0.8836

JOB |

Energies

Energy Value Units
SCF Done: -1925.41045123 Eh
Zero-point correction 0.303661 Eh
Thermal correction to Energy 0.325966 Eh
Thermal correction to Enthalpy 0.326910 Eh
Thermal correction to Gibbs Free Energy 0.248500 Eh
Sum of electronic and zero-point Energies -1925.106791 Eh
Sum of electronic and thermal Energies -1925.084485 Eh
Sum of electronic and thermal Enthalpies -1925.083541 Eh
Sum of electronic and thermal Free Energies -1925.161951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5194 -0.9250 0.2266 1.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7035 -157.9030 -171.0364 10.9689 -0.5200 -0.2560

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