GENERAL INFO

Title: /129 129_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476806
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H37BIN2
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: -1710.47868249 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4611 1.7213 3.9961 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2424 -234.0700 -244.4196 -2.6366 12.6646 -5.0231

JOB |

Energies

Energy Value Units
SCF Done: -1710.47868249 Eh
Zero-point correction 0.624482 Eh
Thermal correction to Energy 0.659482 Eh
Thermal correction to Enthalpy 0.660426 Eh
Thermal correction to Gibbs Free Energy 0.550512 Eh
Sum of electronic and zero-point Energies -1709.854201 Eh
Sum of electronic and thermal Energies -1709.819201 Eh
Sum of electronic and thermal Enthalpies -1709.818257 Eh
Sum of electronic and thermal Free Energies -1709.928170 Eh

Spin

S^2

S**2 before annihilation = 0.7903

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4611 1.7212 3.9961 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2424 -234.0700 -244.4195 -2.6366 12.6646 -5.0231

JOB |

Energies

Energy Value Units
SCF Done: -1711.97405765 Eh

Energy Value Units
HF -1711.9740577 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4205 1.7267 3.9254 5.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4418 -235.1508 -245.4719 -2.5217 12.7241 -5.0014

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