GENERAL INFO

Title: 23__f_clmetriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477525
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H3BClF2N3
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: -965.199208146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1211 5.2280 1.4998 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5897 -47.5359 -67.1646 10.5490 1.1579 2.0508

JOB |

Energies

Energy Value Units
SCF Done: -965.199207486 Eh

Energy Value Units
HF -965.1992075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1244 5.2238 1.5019 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6008 -47.5357 -67.1743 10.5360 1.1754 2.0544

JOB |

Energies

Energy Value Units
SCF Done: -965.199207486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1244 5.2238 1.5019 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6008 -47.5357 -67.1743 10.5360 1.1754 2.0544

JOB |

Energies

Energy Value Units
SCF Done: -965.199207486 Eh
Zero-point correction 0.078134 Eh
Thermal correction to Energy 0.087372 Eh
Thermal correction to Enthalpy 0.088316 Eh
Thermal correction to Gibbs Free Energy 0.042245 Eh
Sum of electronic and zero-point Energies -965.121074 Eh
Sum of electronic and thermal Energies -965.111835 Eh
Sum of electronic and thermal Enthalpies -965.110891 Eh
Sum of electronic and thermal Free Energies -965.156963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1244 5.2238 1.5019 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6008 -47.5357 -67.1743 10.5360 1.1754 2.0544

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