GENERAL INFO

Title: /53 53_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475112
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H21BIN2O
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: -1052.68244166 Eh

Spin

S^2

S**2 before annihilation = 0.8052

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 4.1403 1.8405 4.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9169 -104.7584 -132.9806 16.8375 -1.8889 3.9694

JOB |

Energies

Energy Value Units
SCF Done: -1052.68244166 Eh
Zero-point correction 0.332768 Eh
Thermal correction to Energy 0.353866 Eh
Thermal correction to Enthalpy 0.354810 Eh
Thermal correction to Gibbs Free Energy 0.276586 Eh
Sum of electronic and zero-point Energies -1052.349673 Eh
Sum of electronic and thermal Energies -1052.328576 Eh
Sum of electronic and thermal Enthalpies -1052.327632 Eh
Sum of electronic and thermal Free Energies -1052.405856 Eh

Spin

S^2

S**2 before annihilation = 0.8052

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5644 4.1403 1.8405 4.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9169 -104.7584 -132.9806 16.8375 -1.8889 3.9694

JOB |

Energies

Energy Value Units
SCF Done: -1053.50862920 Eh

Energy Value Units
HF -1053.5086292 Eh

Spin

S^2

S**2 before annihilation = 0.8061

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4248 4.0825 1.7863 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9515 -106.3292 -133.8437 16.1982 -2.1390 4.0050

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