GENERAL INFO

Title: /75 75_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475636
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.46869123 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 4.3083 3.5234 6.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4271 -167.0395 -168.3477 11.5885 3.1492 -3.0916

JOB |

Energies

Energy Value Units
SCF Done: -1252.46869123 Eh
Zero-point correction 0.525966 Eh
Thermal correction to Energy 0.554833 Eh
Thermal correction to Enthalpy 0.555777 Eh
Thermal correction to Gibbs Free Energy 0.463322 Eh
Sum of electronic and zero-point Energies -1251.942726 Eh
Sum of electronic and thermal Energies -1251.913858 Eh
Sum of electronic and thermal Enthalpies -1251.912914 Eh
Sum of electronic and thermal Free Energies -1252.005369 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0691 4.3083 3.5234 6.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4271 -167.0395 -168.3477 11.5885 3.1492 -3.0916

JOB |

Energies

Energy Value Units
SCF Done: -1253.49423363 Eh

Energy Value Units
HF -1253.4942336 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0630 4.1600 3.4360 6.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8941 -168.3227 -169.6588 11.4553 3.1055 -3.0312

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