GENERAL INFO

Title: 1__f_pyrazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477869
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BF2N2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -490.794754267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5473 -0.2275 7.1741 8.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5614 -53.6724 -117.0175 -36.5690 38.9063 46.0097

JOB |

Energies

Energy Value Units
SCF Done: -490.794754267 Eh
Zero-point correction 0.120517 Eh
Thermal correction to Energy 0.129512 Eh
Thermal correction to Enthalpy 0.130457 Eh
Thermal correction to Gibbs Free Energy 0.083996 Eh
Sum of electronic and zero-point Energies -490.674238 Eh
Sum of electronic and thermal Energies -490.665242 Eh
Sum of electronic and thermal Enthalpies -490.664298 Eh
Sum of electronic and thermal Free Energies -490.710759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5473 -0.2275 7.1741 8.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5614 -53.6724 -117.0175 -36.5690 38.9063 46.0097

Report data Creative Commons License
This HTML file Creative Commons License