GENERAL INFO

Title: 000268460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl2N2
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: -1298.07510123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2284 0.1778 0.0000 2.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0237 -76.6011 -79.6193 -5.2878 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1298.07512911 Eh
Zero-point correction 0.096893 Eh
Thermal correction to Energy 0.105628 Eh
Thermal correction to Enthalpy 0.106572 Eh
Thermal correction to Gibbs Free Energy 0.061960 Eh
Sum of electronic and zero-point Energies -1297.978236 Eh
Sum of electronic and thermal Energies -1297.969501 Eh
Sum of electronic and thermal Enthalpies -1297.968557 Eh
Sum of electronic and thermal Free Energies -1298.013169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2175 0.2819 0.0000 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2814 -76.8720 -79.6191 -4.1190 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License