GENERAL INFO

Title: 000251908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl2NO2
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: -1431.16827083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5631 3.3555 -0.0020 5.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2619 -80.9918 -87.2009 -4.3073 0.0081 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1431.16832209 Eh
Zero-point correction 0.093217 Eh
Thermal correction to Energy 0.103912 Eh
Thermal correction to Enthalpy 0.104857 Eh
Thermal correction to Gibbs Free Energy 0.055764 Eh
Sum of electronic and zero-point Energies -1431.075105 Eh
Sum of electronic and thermal Energies -1431.064410 Eh
Sum of electronic and thermal Enthalpies -1431.063465 Eh
Sum of electronic and thermal Free Energies -1431.112558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8984 -2.8425 0.0020 5.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3857 -79.2044 -87.2012 1.5121 -0.0085 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License