GENERAL INFO

Title: 000269214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO3
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: -1662.14425242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0899 3.3521 -0.7790 3.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9102 -118.1761 -118.2437 -9.0698 1.9419 0.4487

JOB |

Energies

Energy Value Units
SCF Done: -1662.14425070 Eh
Zero-point correction 0.187390 Eh
Thermal correction to Energy 0.204043 Eh
Thermal correction to Enthalpy 0.204987 Eh
Thermal correction to Gibbs Free Energy 0.140568 Eh
Sum of electronic and zero-point Energies -1661.956861 Eh
Sum of electronic and thermal Energies -1661.940208 Eh
Sum of electronic and thermal Enthalpies -1661.939264 Eh
Sum of electronic and thermal Free Energies -1662.003683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1083 3.4334 0.1243 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7099 -118.0322 -118.0596 7.8956 0.2865 -0.2622

Report data Creative Commons License
This HTML file Creative Commons License