GENERAL INFO

Title: 000294403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClN3
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: -854.714155682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2141 -1.0475 0.0006 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7407 -53.6171 -66.1257 2.0908 0.0000 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -854.714177822 Eh
Zero-point correction 0.093647 Eh
Thermal correction to Energy 0.100965 Eh
Thermal correction to Enthalpy 0.101909 Eh
Thermal correction to Gibbs Free Energy 0.061040 Eh
Sum of electronic and zero-point Energies -854.620531 Eh
Sum of electronic and thermal Energies -854.613213 Eh
Sum of electronic and thermal Enthalpies -854.612269 Eh
Sum of electronic and thermal Free Energies -854.653137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -1.3096 0.0006 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6218 -56.4051 -66.1257 7.3827 0.0008 0.0023

Report data Creative Commons License
This HTML file Creative Commons License