GENERAL INFO

Title: 000160003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -880.315803060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3680 1.5588 -0.6939 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5270 -64.5786 -76.6952 -5.9525 -1.0202 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -880.315798903 Eh
Zero-point correction 0.177396 Eh
Thermal correction to Energy 0.188872 Eh
Thermal correction to Enthalpy 0.189816 Eh
Thermal correction to Gibbs Free Energy 0.138129 Eh
Sum of electronic and zero-point Energies -880.138403 Eh
Sum of electronic and thermal Energies -880.126927 Eh
Sum of electronic and thermal Enthalpies -880.125982 Eh
Sum of electronic and thermal Free Energies -880.177670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4217 1.5374 0.4270 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3831 -65.1004 -76.3675 6.3085 -1.4339 -1.3806

Report data Creative Commons License
This HTML file Creative Commons License