GENERAL INFO

Title: /44 44_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474880
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN3
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: -954.342867186 Eh

Spin

S^2

S**2 before annihilation = 0.8567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 2.6134 3.2840 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9299 -104.1616 -113.5182 -1.4100 -4.3554 -3.4873

JOB |

Energies

Energy Value Units
SCF Done: -954.342867186 Eh
Zero-point correction 0.288018 Eh
Thermal correction to Energy 0.306964 Eh
Thermal correction to Enthalpy 0.307908 Eh
Thermal correction to Gibbs Free Energy 0.233687 Eh
Sum of electronic and zero-point Energies -954.054849 Eh
Sum of electronic and thermal Energies -954.035903 Eh
Sum of electronic and thermal Enthalpies -954.034959 Eh
Sum of electronic and thermal Free Energies -954.109181 Eh

Spin

S^2

S**2 before annihilation = 0.8567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 2.6134 3.2840 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9299 -104.1616 -113.5182 -1.4100 -4.3554 -3.4873

JOB |

Energies

Energy Value Units
SCF Done: -955.057059457 Eh

Energy Value Units
HF -955.0570595 Eh

Spin

S^2

S**2 before annihilation = 0.8433

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0526 2.8950 3.1136 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4526 -103.5844 -114.3556 -1.9089 -4.0302 -3.2867

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