GENERAL INFO

Title: /33 33_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474631
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BF3IN2
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: -1353.52733686 Eh

Spin

S^2

S**2 before annihilation = 0.7990

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4631 5.7898 2.1117 8.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8378 -132.5999 -151.5024 -4.8333 1.0718 2.8008

JOB |

Energies

Energy Value Units
SCF Done: -1353.52733686 Eh
Zero-point correction 0.360911 Eh
Thermal correction to Energy 0.386273 Eh
Thermal correction to Enthalpy 0.387217 Eh
Thermal correction to Gibbs Free Energy 0.295833 Eh
Sum of electronic and zero-point Energies -1353.166426 Eh
Sum of electronic and thermal Energies -1353.141064 Eh
Sum of electronic and thermal Enthalpies -1353.140119 Eh
Sum of electronic and thermal Free Energies -1353.231504 Eh

Spin

S^2

S**2 before annihilation = 0.7990

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4630 5.7898 2.1117 8.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8378 -132.5999 -151.5024 -4.8333 1.0718 2.8008

JOB |

Energies

Energy Value Units
SCF Done: -1354.70693335 Eh

Energy Value Units
HF -1354.7069334 Eh

Spin

S^2

S**2 before annihilation = 0.8000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4086 5.6852 2.0181 8.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7951 -133.7791 -152.6121 -4.4586 1.0326 2.8569

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