GENERAL INFO

Title: /121 121_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476648
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H28BIO3P
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: -1629.41625359 Eh

Spin

S^2

S**2 before annihilation = 0.7970

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 -1.6145 4.2198 4.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0370 -174.7550 -162.5360 -3.2215 -1.6532 -1.6953

JOB |

Energies

Energy Value Units
SCF Done: -1629.41625359 Eh
Zero-point correction 0.440545 Eh
Thermal correction to Energy 0.469129 Eh
Thermal correction to Enthalpy 0.470074 Eh
Thermal correction to Gibbs Free Energy 0.377794 Eh
Sum of electronic and zero-point Energies -1628.975709 Eh
Sum of electronic and thermal Energies -1628.947124 Eh
Sum of electronic and thermal Enthalpies -1628.946180 Eh
Sum of electronic and thermal Free Energies -1629.038459 Eh

Spin

S^2

S**2 before annihilation = 0.7970

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 -1.6145 4.2198 4.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0370 -174.7550 -162.5360 -3.2215 -1.6532 -1.6953

JOB |

Energies

Energy Value Units
SCF Done: -1630.64908529 Eh

Energy Value Units
HF -1630.6490853 Eh

Spin

S^2

S**2 before annihilation = 0.7975

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7931 -1.4929 4.0617 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7544 -175.3644 -163.8098 -3.2371 -1.7986 -1.5495

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