GENERAL INFO

Title: 1__f_pyrazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477535
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H5BF2N2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -489.598420584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.7757 3.6695 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7496 -61.0932 -79.0924 -5.1109 8.9565 28.3965

JOB |

Energies

Energy Value Units
SCF Done: -489.598420584 Eh

Energy Value Units
HF -489.5984206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.7757 3.6695 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7496 -61.0932 -79.0924 -5.1109 8.9565 28.3965

JOB |

Energies

Energy Value Units
SCF Done: -489.598420523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5566 -0.7762 3.6697 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7544 -61.0991 -79.0942 -5.1165 8.9598 28.3981

JOB |

Energies

Energy Value Units
SCF Done: -489.598420523 Eh
Zero-point correction 0.099340 Eh
Thermal correction to Energy 0.107478 Eh
Thermal correction to Enthalpy 0.108422 Eh
Thermal correction to Gibbs Free Energy 0.065689 Eh
Sum of electronic and zero-point Energies -489.499081 Eh
Sum of electronic and thermal Energies -489.490943 Eh
Sum of electronic and thermal Enthalpies -489.489998 Eh
Sum of electronic and thermal Free Energies -489.532731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5566 -0.7762 3.6697 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7544 -61.0991 -79.0942 -5.1165 8.9598 28.3981

Report data Creative Commons License
This HTML file Creative Commons License