GENERAL INFO

Title: 000282606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O3
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: -1753.02163655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3191 1.4791 -1.1597 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8669 -134.7064 -132.1643 -14.7047 -2.6938 1.1884

JOB |

Energies

Energy Value Units
SCF Done: -1753.02164759 Eh
Zero-point correction 0.165519 Eh
Thermal correction to Energy 0.181646 Eh
Thermal correction to Enthalpy 0.182590 Eh
Thermal correction to Gibbs Free Energy 0.120539 Eh
Sum of electronic and zero-point Energies -1752.856128 Eh
Sum of electronic and thermal Energies -1752.840002 Eh
Sum of electronic and thermal Enthalpies -1752.839058 Eh
Sum of electronic and thermal Free Energies -1752.901109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4532 -1.3145 -1.0789 2.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6448 -137.0870 -131.9553 -14.3707 3.0871 -1.1177

Report data Creative Commons License
This HTML file Creative Commons License