GENERAL INFO

Title: 000275207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2NO3
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: -1660.82544194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7368 -0.5406 1.7510 6.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3736 -121.7944 -115.1454 -3.0689 -9.9888 -1.7779

JOB |

Energies

Energy Value Units
SCF Done: -1660.82543020 Eh
Zero-point correction 0.163435 Eh
Thermal correction to Energy 0.178950 Eh
Thermal correction to Enthalpy 0.179895 Eh
Thermal correction to Gibbs Free Energy 0.117425 Eh
Sum of electronic and zero-point Energies -1660.661995 Eh
Sum of electronic and thermal Energies -1660.646480 Eh
Sum of electronic and thermal Enthalpies -1660.645536 Eh
Sum of electronic and thermal Free Energies -1660.708005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4784 1.4845 2.0131 6.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6306 -123.9047 -113.7000 -6.2339 9.0061 2.9810

Report data Creative Commons License
This HTML file Creative Commons License