GENERAL INFO

Title: /106 106_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476310
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H27BIN2
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: -1399.88109476 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6315 4.6662 3.4373 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3628 -187.4065 -191.4695 2.5829 -1.7607 -4.7241

JOB |

Energies

Energy Value Units
SCF Done: -1399.88109476 Eh
Zero-point correction 0.464155 Eh
Thermal correction to Energy 0.490987 Eh
Thermal correction to Enthalpy 0.491932 Eh
Thermal correction to Gibbs Free Energy 0.400033 Eh
Sum of electronic and zero-point Energies -1399.416940 Eh
Sum of electronic and thermal Energies -1399.390107 Eh
Sum of electronic and thermal Enthalpies -1399.389163 Eh
Sum of electronic and thermal Free Energies -1399.481062 Eh

Spin

S^2

S**2 before annihilation = 0.7824

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6315 4.6662 3.4373 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3628 -187.4065 -191.4695 2.5829 -1.7606 -4.7241

JOB |

Energies

Energy Value Units
SCF Done: -1401.05414181 Eh

Energy Value Units
HF -1401.0541418 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5485 4.5703 3.3103 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0971 -188.3601 -192.0044 2.8647 -1.6735 -4.6964

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