GENERAL INFO

Title: 000217958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl2N
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: -1284.44613475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 -1.2282 1.6678 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3890 -73.0708 -83.4227 2.0043 7.3530 1.0412

JOB |

Energies

Energy Value Units
SCF Done: -1284.44612859 Eh
Zero-point correction 0.151725 Eh
Thermal correction to Energy 0.163119 Eh
Thermal correction to Enthalpy 0.164063 Eh
Thermal correction to Gibbs Free Energy 0.112848 Eh
Sum of electronic and zero-point Energies -1284.294404 Eh
Sum of electronic and thermal Energies -1284.283009 Eh
Sum of electronic and thermal Enthalpies -1284.282065 Eh
Sum of electronic and thermal Free Energies -1284.333280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5245 -1.0389 1.5616 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5153 -72.5666 -83.9601 0.9559 8.1498 0.5488

Report data Creative Commons License
This HTML file Creative Commons License