GENERAL INFO

Title: 000270230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Cl2N5
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: -1924.23539978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8452 0.6187 -0.3093 2.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5213 -138.2893 -168.2233 15.5784 0.8779 5.7011

JOB |

Energies

Energy Value Units
SCF Done: -1924.23541321 Eh
Zero-point correction 0.281840 Eh
Thermal correction to Energy 0.303371 Eh
Thermal correction to Enthalpy 0.304315 Eh
Thermal correction to Gibbs Free Energy 0.228269 Eh
Sum of electronic and zero-point Energies -1923.953573 Eh
Sum of electronic and thermal Energies -1923.932042 Eh
Sum of electronic and thermal Enthalpies -1923.931098 Eh
Sum of electronic and thermal Free Energies -1924.007144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8382 0.6108 -0.3820 2.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0387 -137.2218 -168.9491 15.5229 -0.1599 3.0402

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