GENERAL INFO

Title: 23__f_clmetriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477637
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BClF2N3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -965.595619447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5540 7.5568 0.8724 13.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0338 -33.9405 -53.9012 12.1990 0.5527 5.1771

JOB |

Energies

Energy Value Units
SCF Done: -965.595619447 Eh
Zero-point correction 0.092820 Eh
Thermal correction to Energy 0.101841 Eh
Thermal correction to Enthalpy 0.102785 Eh
Thermal correction to Gibbs Free Energy 0.057594 Eh
Sum of electronic and zero-point Energies -965.502800 Eh
Sum of electronic and thermal Energies -965.493779 Eh
Sum of electronic and thermal Enthalpies -965.492834 Eh
Sum of electronic and thermal Free Energies -965.538025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5539 7.5568 0.8724 13.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0338 -33.9405 -53.9012 12.1990 0.5527 5.1771

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