GENERAL INFO

Title: 1__f_pyrazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477647
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BF2N2
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: -489.998615439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0172 33.5856 -17.1263 38.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0821 188.0017 24.5363 49.0376 -24.1723 -123.6364

JOB |

Energies

Energy Value Units
SCF Done: -489.998615439 Eh
Zero-point correction 0.113501 Eh
Thermal correction to Energy 0.121618 Eh
Thermal correction to Enthalpy 0.122562 Eh
Thermal correction to Gibbs Free Energy 0.080283 Eh
Sum of electronic and zero-point Energies -489.885114 Eh
Sum of electronic and thermal Energies -489.876998 Eh
Sum of electronic and thermal Enthalpies -489.876054 Eh
Sum of electronic and thermal Free Energies -489.918332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0172 33.5856 -17.1263 38.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0821 188.0017 24.5363 49.0376 -24.1723 -123.6364

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