GENERAL INFO

Title: /126 126_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476738
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BF2IN2
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: -984.401490363 Eh

Spin

S^2

S**2 before annihilation = 0.7976

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5164 -4.8485 -0.0078 5.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5552 -113.2779 -100.2154 9.6202 0.0134 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -984.401490363 Eh
Zero-point correction 0.260196 Eh
Thermal correction to Energy 0.279048 Eh
Thermal correction to Enthalpy 0.279992 Eh
Thermal correction to Gibbs Free Energy 0.208525 Eh
Sum of electronic and zero-point Energies -984.141295 Eh
Sum of electronic and thermal Energies -984.122442 Eh
Sum of electronic and thermal Enthalpies -984.121498 Eh
Sum of electronic and thermal Free Energies -984.192965 Eh

Spin

S^2

S**2 before annihilation = 0.7976

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5164 -4.8485 -0.0078 5.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5553 -113.2779 -100.2154 9.6202 0.0134 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -985.178175309 Eh

Energy Value Units
HF -985.1781753 Eh

Spin

S^2

S**2 before annihilation = 0.7991

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3925 -4.8011 -0.0076 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5692 -114.2883 -101.1680 9.7631 0.0137 -0.0235

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