GENERAL INFO

Title: 000219848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2N5
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: -1886.14877228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7823 -2.2706 -0.8703 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3838 -155.1571 -161.4219 5.5857 4.0752 1.5432

JOB |

Energies

Energy Value Units
SCF Done: -1886.14875148 Eh
Zero-point correction 0.275018 Eh
Thermal correction to Energy 0.296093 Eh
Thermal correction to Enthalpy 0.297037 Eh
Thermal correction to Gibbs Free Energy 0.222334 Eh
Sum of electronic and zero-point Energies -1885.873733 Eh
Sum of electronic and thermal Energies -1885.852659 Eh
Sum of electronic and thermal Enthalpies -1885.851715 Eh
Sum of electronic and thermal Free Energies -1885.926418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7492 2.3126 -0.7846 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4052 -154.3129 -161.1699 4.9139 -4.7944 -1.7344

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