GENERAL INFO

Title: /30 30_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474566
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BIN2
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: -860.901666527 Eh

Spin

S^2

S**2 before annihilation = 0.8110

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5444 -6.7519 0.0001 7.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2503 -103.6968 -101.8253 -16.3225 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -860.901666527 Eh
Zero-point correction 0.264939 Eh
Thermal correction to Energy 0.282087 Eh
Thermal correction to Enthalpy 0.283031 Eh
Thermal correction to Gibbs Free Energy 0.213972 Eh
Sum of electronic and zero-point Energies -860.636727 Eh
Sum of electronic and thermal Energies -860.619580 Eh
Sum of electronic and thermal Enthalpies -860.618636 Eh
Sum of electronic and thermal Free Energies -860.687694 Eh

Spin

S^2

S**2 before annihilation = 0.8110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5444 -6.7519 0.0001 7.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2503 -103.6968 -101.8253 -16.3225 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -861.516752582 Eh

Energy Value Units
HF -861.5167526 Eh

Spin

S^2

S**2 before annihilation = 0.8116

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4328 -6.5339 0.0001 6.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9043 -104.1982 -102.4691 -16.2578 0.0012 0.0005

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