GENERAL INFO

Title: 000110490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.007765424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5786 1.0706 0.0016 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8798 -44.8822 -63.3579 1.7559 -0.0061 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -839.007798485 Eh
Zero-point correction 0.114064 Eh
Thermal correction to Energy 0.123325 Eh
Thermal correction to Enthalpy 0.124269 Eh
Thermal correction to Gibbs Free Energy 0.079130 Eh
Sum of electronic and zero-point Energies -838.893734 Eh
Sum of electronic and thermal Energies -838.884474 Eh
Sum of electronic and thermal Enthalpies -838.883530 Eh
Sum of electronic and thermal Free Energies -838.928669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6469 0.5735 0.0005 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7814 -44.0377 -63.3581 1.5083 -0.0035 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License