GENERAL INFO

Title: 23__f_clmetriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477859
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BClF2N3
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: -966.375319259 Eh

Energy Value Units
HF -966.3753193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9842 7.1677 -4.5053 11.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2322 -90.2047 -71.7003 -24.1848 16.7533 10.5687

JOB |

Energies

Energy Value Units
SCF Done: -966.375323818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9822 7.1886 -4.4661 11.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2135 -90.2924 -71.6604 -24.2641 16.6298 10.5007

JOB |

Energies

Energy Value Units
SCF Done: -966.375356538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9881 7.1735 -4.5084 11.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2362 -90.2231 -71.7037 -24.1978 16.7605 10.5774

JOB |

Energies

Energy Value Units
SCF Done: -966.375356538 Eh
Zero-point correction 0.100111 Eh
Thermal correction to Energy 0.109843 Eh
Thermal correction to Enthalpy 0.110787 Eh
Thermal correction to Gibbs Free Energy 0.063074 Eh
Sum of electronic and zero-point Energies -966.275246 Eh
Sum of electronic and thermal Energies -966.265513 Eh
Sum of electronic and thermal Enthalpies -966.264569 Eh
Sum of electronic and thermal Free Energies -966.312283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9881 7.1735 -4.5084 11.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2362 -90.2231 -71.7037 -24.1978 16.7605 10.5774

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