GENERAL INFO

Title: 000287366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl3N3O
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: -1851.03085367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6923 0.7019 -0.2194 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4339 -99.7470 -94.7494 -2.5508 5.3672 -4.1045

JOB |

Energies

Energy Value Units
SCF Done: -1851.03086567 Eh
Zero-point correction 0.122486 Eh
Thermal correction to Energy 0.135350 Eh
Thermal correction to Enthalpy 0.136294 Eh
Thermal correction to Gibbs Free Energy 0.081182 Eh
Sum of electronic and zero-point Energies -1850.908379 Eh
Sum of electronic and thermal Energies -1850.895516 Eh
Sum of electronic and thermal Enthalpies -1850.894572 Eh
Sum of electronic and thermal Free Energies -1850.949684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6951 0.7140 0.1219 2.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7845 -96.0681 -98.2675 -3.9403 3.9285 -4.8813

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