GENERAL INFO

Title: 27__f_fmetriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477864
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BF3N3
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: -606.005433220 Eh

Energy Value Units
HF -606.0054332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7801 7.5983 -4.8194 11.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4318 -84.5036 -65.4897 -23.4476 15.5882 12.4787

JOB |

Energies

Energy Value Units
SCF Done: -606.005437256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7938 7.5837 -4.8271 11.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5124 -84.4524 -65.4896 -23.4162 15.6397 12.4930

JOB |

Energies

Energy Value Units
SCF Done: -606.005482997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7844 7.6030 -4.8211 11.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4428 -84.5190 -65.4919 -23.4615 15.5939 12.4840

JOB |

Energies

Energy Value Units
SCF Done: -606.005482997 Eh
Zero-point correction 0.101713 Eh
Thermal correction to Energy 0.111144 Eh
Thermal correction to Enthalpy 0.112088 Eh
Thermal correction to Gibbs Free Energy 0.064968 Eh
Sum of electronic and zero-point Energies -605.903770 Eh
Sum of electronic and thermal Energies -605.894339 Eh
Sum of electronic and thermal Enthalpies -605.893395 Eh
Sum of electronic and thermal Free Energies -605.940515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7844 7.6030 -4.8211 11.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4428 -84.5190 -65.4919 -23.4615 15.5939 12.4840

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