GENERAL INFO

Title: 000081859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 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: -2194.93130576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5316 1.8334 -0.0014 5.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0904 -152.7231 -139.5289 17.4105 -0.0071 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -2194.93128703 Eh
Zero-point correction 0.208037 Eh
Thermal correction to Energy 0.227772 Eh
Thermal correction to Enthalpy 0.228717 Eh
Thermal correction to Gibbs Free Energy 0.157164 Eh
Sum of electronic and zero-point Energies -2194.723250 Eh
Sum of electronic and thermal Energies -2194.703515 Eh
Sum of electronic and thermal Enthalpies -2194.702570 Eh
Sum of electronic and thermal Free Energies -2194.774123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6008 1.6066 0.1240 5.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2373 -153.7874 -139.6132 -16.4745 -1.2624 -1.0908

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