GENERAL INFO

Title: /107 107_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476335
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H32BIN3O
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: -1494.67690698 Eh

Spin

S^2

S**2 before annihilation = 0.7960

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 -2.8357 2.0826 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3785 -184.3084 -208.2246 1.7291 -2.5853 2.3438

JOB |

Energies

Energy Value Units
SCF Done: -1494.67690698 Eh
Zero-point correction 0.522635 Eh
Thermal correction to Energy 0.553024 Eh
Thermal correction to Enthalpy 0.553968 Eh
Thermal correction to Gibbs Free Energy 0.454989 Eh
Sum of electronic and zero-point Energies -1494.154272 Eh
Sum of electronic and thermal Energies -1494.123883 Eh
Sum of electronic and thermal Enthalpies -1494.122939 Eh
Sum of electronic and thermal Free Energies -1494.221918 Eh

Spin

S^2

S**2 before annihilation = 0.7960

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 -2.8357 2.0826 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3785 -184.3084 -208.2246 1.7291 -2.5854 2.3438

JOB |

Energies

Energy Value Units
SCF Done: -1495.96496292 Eh

Energy Value Units
HF -1495.9649629 Eh

Spin

S^2

S**2 before annihilation = 0.7973

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 -2.8555 2.0291 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2665 -185.4799 -208.9119 2.2445 -2.7213 2.2182

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