GENERAL INFO

Title: 20__f_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477645
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BF2N3
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: -506.002556766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4937 7.7018 1.0399 13.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1924 -22.4480 -43.6945 12.8138 1.0813 5.3516

JOB |

Energies

Energy Value Units
SCF Done: -506.002556766 Eh
Zero-point correction 0.102225 Eh
Thermal correction to Energy 0.110255 Eh
Thermal correction to Enthalpy 0.111199 Eh
Thermal correction to Gibbs Free Energy 0.068599 Eh
Sum of electronic and zero-point Energies -505.900331 Eh
Sum of electronic and thermal Energies -505.892302 Eh
Sum of electronic and thermal Enthalpies -505.891358 Eh
Sum of electronic and thermal Free Energies -505.933957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4937 7.7018 1.0399 13.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1924 -22.4480 -43.6945 12.8138 1.0813 5.3516

Report data Creative Commons License
This HTML file Creative Commons License