GENERAL INFO

Title: 33__perfluorophenyl_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478028
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H6BF10N3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1762.55438448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 7.0946 -1.9497 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3916 -154.9142 -182.4328 23.1137 -7.4299 0.3002

JOB |

Energies


Energy Value Units
HF -1762.5543845 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1762.03234164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9014 7.4224 -1.9803 8.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1937 -149.5840 -173.4885 22.5088 -6.6808 2.3205

JOB |

Energies

Energy Value Units
SCF Done: -1762.03352286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 6.8588 -1.7359 7.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4080 -148.9686 -172.8172 20.7087 -6.1773 1.9775

JOB |

Energies

Energy Value Units
SCF Done: -1762.03352286 Eh
Zero-point correction 0.200847 Eh
Thermal correction to Energy 0.225831 Eh
Thermal correction to Enthalpy 0.226776 Eh
Thermal correction to Gibbs Free Energy 0.143385 Eh
Sum of electronic and zero-point Energies -1761.832675 Eh
Sum of electronic and thermal Energies -1761.807691 Eh
Sum of electronic and thermal Enthalpies -1761.806747 Eh
Sum of electronic and thermal Free Energies -1761.890138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 6.8588 -1.7359 7.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4080 -148.9687 -172.8173 20.7087 -6.1773 1.9776

JOB |

Energies

Energy Value Units
SCF Done: -1762.55438448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 7.0946 -1.9497 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3916 -154.9142 -182.4328 23.1137 -7.4299 0.3002

JOB |

Energies

Energy Value Units
SCF Done: -1762.55438448 Eh
Zero-point correction 0.199440 Eh
Thermal correction to Energy 0.224421 Eh
Thermal correction to Enthalpy 0.225365 Eh
Thermal correction to Gibbs Free Energy 0.141632 Eh
Sum of electronic and zero-point Energies -1762.354944 Eh
Sum of electronic and thermal Energies -1762.329963 Eh
Sum of electronic and thermal Enthalpies -1762.329019 Eh
Sum of electronic and thermal Free Energies -1762.412752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 7.0946 -1.9497 7.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3916 -154.9142 -182.4328 23.1137 -7.4299 0.3003

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