GENERAL INFO

Title: /OH_borane/CO_2CHF2 I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446593
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H47CuF4N2O2
Calculation type: Geometry optimization Minimum
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3624.72734175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0761 4.4093 2.5330 10.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3025 -261.0221 -247.5570 3.2546 42.9757 14.9211

JOB |

Energies

Energy Value Units
SCF Done: -3624.72734175 Eh
Zero-point correction 0.758313 Eh
Thermal correction to Energy 0.805319 Eh
Thermal correction to Enthalpy 0.806263 Eh
Thermal correction to Gibbs Free Energy 0.675203 Eh
Sum of electronic and zero-point Energies -3623.969028 Eh
Sum of electronic and thermal Energies -3623.922023 Eh
Sum of electronic and thermal Enthalpies -3623.921079 Eh
Sum of electronic and thermal Free Energies -3624.052139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0761 4.4093 2.5330 10.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3025 -261.0221 -247.5570 3.2545 42.9757 14.9211

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