GENERAL INFO

Title: /61 61_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475307
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H51BIN2
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: -1757.00398266 Eh

Spin

S^2

S**2 before annihilation = 0.7972

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9503 0.6911 -4.1201 5.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6823 -239.5238 -257.8553 2.5466 -2.3100 0.5940

JOB |

Energies

Energy Value Units
SCF Done: -1757.00398266 Eh
Zero-point correction 0.783401 Eh
Thermal correction to Energy 0.826177 Eh
Thermal correction to Enthalpy 0.827121 Eh
Thermal correction to Gibbs Free Energy 0.706497 Eh
Sum of electronic and zero-point Energies -1756.220581 Eh
Sum of electronic and thermal Energies -1756.177806 Eh
Sum of electronic and thermal Enthalpies -1756.176862 Eh
Sum of electronic and thermal Free Energies -1756.297485 Eh

Spin

S^2

S**2 before annihilation = 0.7972

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9503 0.6911 -4.1201 5.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6823 -239.5238 -257.8553 2.5466 -2.3100 0.5940

JOB |

Energies

Energy Value Units
SCF Done: -1758.55526141 Eh

Energy Value Units
HF -1758.5552614 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8749 0.6409 -4.0054 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9726 -241.1728 -259.8239 2.8022 -2.2202 0.6818

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