GENERAL INFO

Title: /138 138_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477005
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H35BIN2O2
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: -1326.58394619 Eh

Spin

S^2

S**2 before annihilation = 0.7972

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0087 1.3998 1.4752 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9500 -158.2029 -187.0929 -6.9738 -10.5279 1.7274

JOB |

Energies

Energy Value Units
SCF Done: -1326.58394619 Eh
Zero-point correction 0.524132 Eh
Thermal correction to Energy 0.552754 Eh
Thermal correction to Enthalpy 0.553698 Eh
Thermal correction to Gibbs Free Energy 0.462283 Eh
Sum of electronic and zero-point Energies -1326.059814 Eh
Sum of electronic and thermal Energies -1326.031192 Eh
Sum of electronic and thermal Enthalpies -1326.030248 Eh
Sum of electronic and thermal Free Energies -1326.121664 Eh

Spin

S^2

S**2 before annihilation = 0.7972

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0087 1.3997 1.4752 3.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9499 -158.2029 -187.0929 -6.9738 -10.5279 1.7274

JOB |

Energies

Energy Value Units
SCF Done: -1327.70561538 Eh

Energy Value Units
HF -1327.7056154 Eh

Spin

S^2

S**2 before annihilation = 0.7987

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1263 1.3901 1.4927 3.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0913 -159.7375 -187.4888 -6.7706 -9.8039 1.7704

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