GENERAL INFO

Title: /50 50_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475050
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H26B2IN4
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: -1114.88656592 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 0.0018 0.8169 1.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8235 -130.9152 -146.3694 0.0156 0.4743 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1114.88656592 Eh
Zero-point correction 0.395886 Eh
Thermal correction to Energy 0.420065 Eh
Thermal correction to Enthalpy 0.421009 Eh
Thermal correction to Gibbs Free Energy 0.337851 Eh
Sum of electronic and zero-point Energies -1114.490680 Eh
Sum of electronic and thermal Energies -1114.466501 Eh
Sum of electronic and thermal Enthalpies -1114.465557 Eh
Sum of electronic and thermal Free Energies -1114.548715 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 0.0018 0.8169 1.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8235 -130.9152 -146.3694 0.0156 0.4743 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1115.76825611 Eh

Energy Value Units
HF -1115.7682561 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7204 0.0019 0.7559 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9617 -131.4634 -147.4675 0.0167 0.4978 -0.0002

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