GENERAL INFO

Title: /54 54_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475134
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BBrIN2
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: -3320.01484089 Eh

Spin

S^2

S**2 before annihilation = 0.7982

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1834 1.0838 -2.4946 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8759 -118.5235 -103.5506 -6.6047 -2.4084 5.2022

JOB |

Energies

Energy Value Units
SCF Done: -3320.01484089 Eh
Zero-point correction 0.233532 Eh
Thermal correction to Energy 0.250266 Eh
Thermal correction to Enthalpy 0.251210 Eh
Thermal correction to Gibbs Free Energy 0.183221 Eh
Sum of electronic and zero-point Energies -3319.781309 Eh
Sum of electronic and thermal Energies -3319.764575 Eh
Sum of electronic and thermal Enthalpies -3319.763631 Eh
Sum of electronic and thermal Free Energies -3319.831620 Eh

Spin

S^2

S**2 before annihilation = 0.7982

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1834 1.0838 -2.4946 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8759 -118.5235 -103.5506 -6.6047 -2.4084 5.2022

JOB |

Energies

Energy Value Units
SCF Done: -3320.82374432 Eh

Energy Value Units
HF -3320.8237443 Eh

Spin

S^2

S**2 before annihilation = 0.7988

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1199 0.9798 -2.3718 4.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1140 -119.3184 -104.4215 -6.6085 -2.3933 5.0339

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