GENERAL INFO

Title: /110 110_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476400
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H34BIN3O
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: -1724.29632946 Eh

Spin

S^2

S**2 before annihilation = 0.7945

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 -1.3960 -2.9542 3.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2993 -222.1332 -237.9311 2.3865 0.9722 -1.6727

JOB |

Energies

Energy Value Units
SCF Done: -1724.29632946 Eh
Zero-point correction 0.582971 Eh
Thermal correction to Energy 0.616502 Eh
Thermal correction to Enthalpy 0.617446 Eh
Thermal correction to Gibbs Free Energy 0.511440 Eh
Sum of electronic and zero-point Energies -1723.713358 Eh
Sum of electronic and thermal Energies -1723.679828 Eh
Sum of electronic and thermal Enthalpies -1723.678884 Eh
Sum of electronic and thermal Free Energies -1723.784890 Eh

Spin

S^2

S**2 before annihilation = 0.7945

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 -1.3960 -2.9542 3.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2992 -222.1332 -237.9311 2.3865 0.9722 -1.6727

JOB |

Energies

Energy Value Units
SCF Done: -1725.81944092 Eh

Energy Value Units
HF -1725.8194409 Eh

Spin

S^2

S**2 before annihilation = 0.7957

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4141 -1.5360 -2.7963 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3410 -223.1068 -238.9641 2.8529 0.8978 -1.6651

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