GENERAL INFO

Title: 000276505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Cl9N3
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: -4762.84378299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2994 2.7911 0.2121 3.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6385 -198.6674 -199.1639 11.3027 1.0277 0.4308

JOB |

Energies

Energy Value Units
SCF Done: -4762.84379973 Eh
Zero-point correction 0.137399 Eh
Thermal correction to Energy 0.161068 Eh
Thermal correction to Enthalpy 0.162012 Eh
Thermal correction to Gibbs Free Energy 0.076650 Eh
Sum of electronic and zero-point Energies -4762.706401 Eh
Sum of electronic and thermal Energies -4762.682731 Eh
Sum of electronic and thermal Enthalpies -4762.681787 Eh
Sum of electronic and thermal Free Energies -4762.767150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 -2.9147 -0.0641 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5316 -194.9142 -199.2314 10.4306 -0.1428 0.0377

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