GENERAL INFO

Title: /139 139_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477014
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H7BF3IP
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1195.66306396 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5522 0.0007 0.5136 0.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9967 -92.1003 -101.8017 0.0001 0.7856 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1195.66306396 Eh
Zero-point correction 0.121132 Eh
Thermal correction to Energy 0.134307 Eh
Thermal correction to Enthalpy 0.135251 Eh
Thermal correction to Gibbs Free Energy 0.074180 Eh
Sum of electronic and zero-point Energies -1195.541932 Eh
Sum of electronic and thermal Energies -1195.528757 Eh
Sum of electronic and thermal Enthalpies -1195.527813 Eh
Sum of electronic and thermal Free Energies -1195.588884 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5522 0.0007 0.5136 0.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9967 -92.1003 -101.8017 0.0001 0.7856 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1196.47326762 Eh

Energy Value Units
HF -1196.4732676 Eh

Spin

S^2

S**2 before annihilation = 0.7811

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3570 0.0006 0.4694 0.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4823 -92.0008 -101.8373 0.0000 0.5990 -0.0029

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