GENERAL INFO

Title: 25__f_cnmetriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477638
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H4BF2N4
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: -598.207550780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9589 6.0826 -1.7692 13.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2404 -37.0332 -65.1676 8.5240 -4.6068 -5.1032

JOB |

Energies

Energy Value Units
SCF Done: -598.207550780 Eh
Zero-point correction 0.100754 Eh
Thermal correction to Energy 0.110474 Eh
Thermal correction to Enthalpy 0.111418 Eh
Thermal correction to Gibbs Free Energy 0.064886 Eh
Sum of electronic and zero-point Energies -598.106797 Eh
Sum of electronic and thermal Energies -598.097077 Eh
Sum of electronic and thermal Enthalpies -598.096133 Eh
Sum of electronic and thermal Free Energies -598.142665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9589 6.0826 -1.7692 13.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2404 -37.0332 -65.1676 8.5240 -4.6068 -5.1032

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