GENERAL INFO

Title: /62 62_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475329
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.222121208 Eh

Spin

S^2

S**2 before annihilation = 0.8124

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0117 0.0032 1.8948 3.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4047 -112.4431 -117.7488 0.0028 -4.2105 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -884.222121208 Eh
Zero-point correction 0.306355 Eh
Thermal correction to Energy 0.322438 Eh
Thermal correction to Enthalpy 0.323382 Eh
Thermal correction to Gibbs Free Energy 0.260642 Eh
Sum of electronic and zero-point Energies -883.915766 Eh
Sum of electronic and thermal Energies -883.899683 Eh
Sum of electronic and thermal Enthalpies -883.898739 Eh
Sum of electronic and thermal Free Energies -883.961479 Eh

Spin

S^2

S**2 before annihilation = 0.8124

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0117 0.0032 1.8948 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4047 -112.4431 -117.7488 0.0029 -4.2105 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -884.851929670 Eh

Energy Value Units
HF -884.8519297 Eh

Spin

S^2

S**2 before annihilation = 0.8111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 0.0027 1.8022 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4839 -112.9820 -118.2610 0.0008 -4.4810 -0.0051

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