GENERAL INFO

Title: 000275392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3
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: -892.715117515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9903 -0.2769 0.0010 4.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6776 -62.1643 -70.5514 -0.0583 0.2366 -0.4279

JOB |

Energies

Energy Value Units
SCF Done: -892.715108882 Eh
Zero-point correction 0.095546 Eh
Thermal correction to Energy 0.104988 Eh
Thermal correction to Enthalpy 0.105932 Eh
Thermal correction to Gibbs Free Energy 0.059792 Eh
Sum of electronic and zero-point Energies -892.619563 Eh
Sum of electronic and thermal Energies -892.610121 Eh
Sum of electronic and thermal Enthalpies -892.609177 Eh
Sum of electronic and thermal Free Energies -892.655317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9951 0.1633 0.0016 4.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9345 -62.1400 -70.5722 -1.0993 0.0058 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License