GENERAL INFO

Title: 000185625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 2 N 2 O 3
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: -1676.85134372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3419 -1.9322 1.4422 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5549 -117.2754 -112.0120 -11.1435 -0.3074 1.3945

JOB |

Energies

Energy Value Units
SCF Done: -1676.85138980 Eh
Zero-point correction 0.151341 Eh
Thermal correction to Energy 0.166797 Eh
Thermal correction to Enthalpy 0.167741 Eh
Thermal correction to Gibbs Free Energy 0.105044 Eh
Sum of electronic and zero-point Energies -1676.700049 Eh
Sum of electronic and thermal Energies -1676.684593 Eh
Sum of electronic and thermal Enthalpies -1676.683648 Eh
Sum of electronic and thermal Free Energies -1676.746346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2627 1.0159 2.2684 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6145 -114.7933 -114.5007 -9.9411 -7.1929 -3.3834

Report data Creative Commons License
This HTML file Creative Commons License