GENERAL INFO

Title: /52 52_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475090
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BIN2
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: -900.191922186 Eh

Spin

S^2

S**2 before annihilation = 0.8210

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5203 5.4013 -0.0008 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5908 -99.5082 -108.7485 8.6357 0.0119 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -900.191922186 Eh
Zero-point correction 0.293615 Eh
Thermal correction to Energy 0.312029 Eh
Thermal correction to Enthalpy 0.312973 Eh
Thermal correction to Gibbs Free Energy 0.241804 Eh
Sum of electronic and zero-point Energies -899.898307 Eh
Sum of electronic and thermal Energies -899.879893 Eh
Sum of electronic and thermal Enthalpies -899.878949 Eh
Sum of electronic and thermal Free Energies -899.950118 Eh

Spin

S^2

S**2 before annihilation = 0.8210

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5203 5.4013 -0.0008 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5908 -99.5082 -108.7485 8.6357 0.0119 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -900.847967154 Eh

Energy Value Units
HF -900.8479672 Eh

Spin

S^2

S**2 before annihilation = 0.8206

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4699 5.1799 -0.0007 5.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1325 -100.2619 -109.5484 8.3654 0.0117 -0.0012

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