GENERAL INFO

Title: /OH_borane/CO_2CHF2 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446594
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H47CuF4N2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3624.63833897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3690 9.8415 9.1568 16.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0000 -292.5156 -195.6949 -12.7088 46.3320 9.3399

JOB |

Energies

Energy Value Units
SCF Done: -3624.63833897 Eh
Zero-point correction 0.752989 Eh
Thermal correction to Energy 0.800758 Eh
Thermal correction to Enthalpy 0.801702 Eh
Thermal correction to Gibbs Free Energy 0.667870 Eh
Sum of electronic and zero-point Energies -3623.885350 Eh
Sum of electronic and thermal Energies -3623.837581 Eh
Sum of electronic and thermal Enthalpies -3623.836637 Eh
Sum of electronic and thermal Free Energies -3623.970469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3690 9.8415 9.1568 16.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0000 -292.5158 -195.6950 -12.7087 46.3321 9.3400

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