GENERAL INFO

Title: 000220759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClN5
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: -1426.76560583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5152 1.6331 0.0063 6.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0263 -142.7153 -143.6290 8.9697 0.0419 0.0617

JOB |

Energies

Energy Value Units
SCF Done: -1426.76560331 Eh
Zero-point correction 0.285694 Eh
Thermal correction to Energy 0.304322 Eh
Thermal correction to Enthalpy 0.305266 Eh
Thermal correction to Gibbs Free Energy 0.235873 Eh
Sum of electronic and zero-point Energies -1426.479909 Eh
Sum of electronic and thermal Energies -1426.461282 Eh
Sum of electronic and thermal Enthalpies -1426.460338 Eh
Sum of electronic and thermal Free Energies -1426.529730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5044 -1.6757 -0.0161 6.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8199 -142.6236 -143.6312 9.5587 0.1096 -0.0607

Report data Creative Commons License
This HTML file Creative Commons License