GENERAL INFO

Title: 000035193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 9 N 3 O 2
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: -4798.95402331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 1.0932 0.8797 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6013 -195.4989 -193.5824 -3.8045 -8.7548 4.1057

JOB |

Energies

Energy Value Units
SCF Done: -4798.95410715 Eh
Zero-point correction 0.125912 Eh
Thermal correction to Energy 0.151715 Eh
Thermal correction to Enthalpy 0.152659 Eh
Thermal correction to Gibbs Free Energy 0.063408 Eh
Sum of electronic and zero-point Energies -4798.828195 Eh
Sum of electronic and thermal Energies -4798.802392 Eh
Sum of electronic and thermal Enthalpies -4798.801448 Eh
Sum of electronic and thermal Free Energies -4798.890699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0903 1.1922 1.0880 2.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7846 -195.1298 -191.4387 -3.7873 -9.3215 5.1770

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