GENERAL INFO

Title: /13 13_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474177
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BF6IN4
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: -1566.39637425 Eh

Spin

S^2

S**2 before annihilation = 0.8146

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6491 7.9664 0.0708 11.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1063 -111.7477 -150.9674 -1.8696 0.2340 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -1566.39637425 Eh
Zero-point correction 0.253347 Eh
Thermal correction to Energy 0.277220 Eh
Thermal correction to Enthalpy 0.278164 Eh
Thermal correction to Gibbs Free Energy 0.191967 Eh
Sum of electronic and zero-point Energies -1566.143028 Eh
Sum of electronic and thermal Energies -1566.119155 Eh
Sum of electronic and thermal Enthalpies -1566.118210 Eh
Sum of electronic and thermal Free Energies -1566.204407 Eh

Spin

S^2

S**2 before annihilation = 0.8146

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6491 7.9664 0.0708 11.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1063 -111.7477 -150.9674 -1.8696 0.2340 0.7981

JOB |

Energies

Energy Value Units
SCF Done: -1567.85873573 Eh

Energy Value Units
HF -1567.8587357 Eh

Spin

S^2

S**2 before annihilation = 0.8159

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5856 7.7473 0.0682 10.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0543 -112.8070 -152.2295 -1.9686 0.1995 0.7518

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