GENERAL INFO

Title: 000075332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2
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: -801.826941285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6023 -0.5760 -0.2293 4.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7087 -53.2866 -62.2461 7.5142 0.6810 0.4048

JOB |

Energies

Energy Value Units
SCF Done: -801.826937438 Eh
Zero-point correction 0.121340 Eh
Thermal correction to Energy 0.130186 Eh
Thermal correction to Enthalpy 0.131130 Eh
Thermal correction to Gibbs Free Energy 0.087356 Eh
Sum of electronic and zero-point Energies -801.705598 Eh
Sum of electronic and thermal Energies -801.696752 Eh
Sum of electronic and thermal Enthalpies -801.695808 Eh
Sum of electronic and thermal Free Energies -801.739581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5310 -1.0174 0.0397 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3031 -52.1855 -62.2865 -7.0619 0.1011 -0.0378

Report data Creative Commons License
This HTML file Creative Commons License