GENERAL INFO

Title: /5 5_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475025
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN6
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: -1077.26667265 Eh

Spin

S^2

S**2 before annihilation = 0.8172

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3184 12.0536 0.0014 14.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0841 -109.6265 -136.7365 -31.1844 0.0008 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1077.26667265 Eh
Zero-point correction 0.240144 Eh
Thermal correction to Energy 0.260496 Eh
Thermal correction to Enthalpy 0.261441 Eh
Thermal correction to Gibbs Free Energy 0.184469 Eh
Sum of electronic and zero-point Energies -1077.026529 Eh
Sum of electronic and thermal Energies -1077.006176 Eh
Sum of electronic and thermal Enthalpies -1077.005232 Eh
Sum of electronic and thermal Free Energies -1077.082204 Eh

Spin

S^2

S**2 before annihilation = 0.8172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3184 12.0536 0.0014 14.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0841 -109.6265 -136.7365 -31.1844 0.0008 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1078.12967767 Eh

Energy Value Units
HF -1078.1296777 Eh

Spin

S^2

S**2 before annihilation = 0.8192

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6332 12.0486 0.0014 14.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8439 -110.9939 -138.2368 -32.1704 0.0011 0.0045

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