GENERAL INFO

Title: /51 51_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475054
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H25BIN2O
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: -1131.22738582 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7244 3.7079 2.2641 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5331 -120.8725 -143.9043 -14.9113 3.2429 1.5906

JOB |

Energies

Energy Value Units
SCF Done: -1131.22738582 Eh
Zero-point correction 0.389027 Eh
Thermal correction to Energy 0.413070 Eh
Thermal correction to Enthalpy 0.414014 Eh
Thermal correction to Gibbs Free Energy 0.330243 Eh
Sum of electronic and zero-point Energies -1130.838359 Eh
Sum of electronic and thermal Energies -1130.814316 Eh
Sum of electronic and thermal Enthalpies -1130.813372 Eh
Sum of electronic and thermal Free Energies -1130.897143 Eh

Spin

S^2

S**2 before annihilation = 0.7984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7244 3.7079 2.2641 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5331 -120.8725 -143.9043 -14.9113 3.2429 1.5906

JOB |

Energies

Energy Value Units
SCF Done: -1132.13389429 Eh

Energy Value Units
HF -1132.1338943 Eh

Spin

S^2

S**2 before annihilation = 0.7995

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5829 3.6667 2.1916 4.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6438 -122.5322 -145.0425 -14.2023 3.2727 1.6375

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