GENERAL INFO

Title: /109 109_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476379
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H30BIN3O
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: -1341.20965569 Eh

Spin

S^2

S**2 before annihilation = 0.7943

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0561 -1.0504 2.2891 3.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7631 -164.4798 -181.8057 4.6059 7.1960 1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1341.20965569 Eh
Zero-point correction 0.476414 Eh
Thermal correction to Energy 0.502882 Eh
Thermal correction to Enthalpy 0.503826 Eh
Thermal correction to Gibbs Free Energy 0.417217 Eh
Sum of electronic and zero-point Energies -1340.733241 Eh
Sum of electronic and thermal Energies -1340.706774 Eh
Sum of electronic and thermal Enthalpies -1340.705830 Eh
Sum of electronic and thermal Free Energies -1340.792439 Eh

Spin

S^2

S**2 before annihilation = 0.7943

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0561 -1.0504 2.2891 3.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7631 -164.4798 -181.8057 4.6058 7.1960 1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1342.33573447 Eh

Energy Value Units
HF -1342.3357345 Eh

Spin

S^2

S**2 before annihilation = 0.7955

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1757 -1.0286 2.1358 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2949 -165.5043 -182.6608 4.9050 7.3155 1.1436

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