GENERAL INFO

Title: /6 6_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475259
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H10BF6IN3O
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: -1775.33041997 Eh

Spin

S^2

S**2 before annihilation = 0.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4858 -3.9234 4.8849 11.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3785 -173.2670 -170.0005 7.1750 -15.3527 -4.1215

JOB |

Energies

Energy Value Units
SCF Done: -1775.33041997 Eh
Zero-point correction 0.250035 Eh
Thermal correction to Energy 0.274485 Eh
Thermal correction to Enthalpy 0.275430 Eh
Thermal correction to Gibbs Free Energy 0.191332 Eh
Sum of electronic and zero-point Energies -1775.080385 Eh
Sum of electronic and thermal Energies -1775.055935 Eh
Sum of electronic and thermal Enthalpies -1775.054990 Eh
Sum of electronic and thermal Free Energies -1775.139088 Eh

Spin

S^2

S**2 before annihilation = 0.7800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4858 -3.9234 4.8849 11.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3785 -173.2670 -170.0005 7.1750 -15.3527 -4.1215

JOB |

Energies

Energy Value Units
SCF Done: -1777.01042176 Eh

Energy Value Units
HF -1777.0104218 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4886 -3.8053 4.9142 11.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4078 -173.7069 -171.2036 7.4107 -15.1846 -4.2544

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