GENERAL INFO

Title: 19__cl_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477841
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BCl2N3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD 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: -1227.49201721 Eh

Energy Value Units
HF -1227.4920172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3578 7.7125 -2.7501 12.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1002 -97.8047 -72.3404 -25.0916 12.1468 12.9009

JOB |

Energies

Energy Value Units
SCF Done: -1227.49203375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3408 7.6970 -2.8089 12.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9904 -97.6240 -72.5659 -25.0482 12.2835 13.0469

JOB |

Energies

Energy Value Units
SCF Done: -1227.49200167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3640 7.7156 -2.7514 12.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1205 -97.8135 -72.3419 -25.1065 12.1554 12.9048

JOB |

Energies

Energy Value Units
SCF Done: -1227.49200167 Eh
Zero-point correction 0.107759 Eh
Thermal correction to Energy 0.116888 Eh
Thermal correction to Enthalpy 0.117833 Eh
Thermal correction to Gibbs Free Energy 0.071387 Eh
Sum of electronic and zero-point Energies -1227.384242 Eh
Sum of electronic and thermal Energies -1227.375113 Eh
Sum of electronic and thermal Enthalpies -1227.374169 Eh
Sum of electronic and thermal Free Energies -1227.420615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3640 7.7156 -2.7514 12.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1205 -97.8135 -72.3419 -25.1065 12.1554 12.9048

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