GENERAL INFO

Title: N3Troc
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2343
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: C3H2Cl3N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -475.037954112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6461 0.7106 -1.8790 2.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7381 -80.1288 -78.4025 -8.7680 8.3429 -4.3072

JOB |

Energies

Energy Value Units
SCF Done: -475.037954112 Eh
Zero-point correction 0.065953 Eh
Thermal correction to Energy 0.077060 Eh
Thermal correction to Enthalpy 0.078004 Eh
Thermal correction to Gibbs Free Energy 0.026262 Eh
Sum of electronic and zero-point Energies -474.972001 Eh
Sum of electronic and thermal Energies -474.960894 Eh
Sum of electronic and thermal Enthalpies -474.959950 Eh
Sum of electronic and thermal Free Energies -475.011692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6461 0.7106 -1.8790 2.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7380 -80.1288 -78.4025 -8.7680 8.3429 -4.3072

Report data Creative Commons License
This HTML file Creative Commons License