GENERAL INFO

Title: /28 28_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474499
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H17BIN2
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: -1241.60184325 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 6.6176 -4.7712 8.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8272 -139.9941 -154.7591 -7.3544 -3.6790 -8.7211

JOB |

Energies

Energy Value Units
SCF Done: -1241.60184325 Eh
Zero-point correction 0.331487 Eh
Thermal correction to Energy 0.352433 Eh
Thermal correction to Enthalpy 0.353377 Eh
Thermal correction to Gibbs Free Energy 0.273941 Eh
Sum of electronic and zero-point Energies -1241.270357 Eh
Sum of electronic and thermal Energies -1241.249411 Eh
Sum of electronic and thermal Enthalpies -1241.248466 Eh
Sum of electronic and thermal Free Energies -1241.327902 Eh

Spin

S^2

S**2 before annihilation = 0.7870

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 6.6176 -4.7712 8.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8272 -139.9941 -154.7591 -7.3545 -3.6791 -8.7211

JOB |

Energies

Energy Value Units
SCF Done: -1242.60640562 Eh

Energy Value Units
HF -1242.6064056 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2695 6.3809 -4.5574 8.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6891 -140.7921 -155.6230 -7.0869 -3.7842 -8.5256

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