GENERAL INFO

Title: TOL_TS4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN7O
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2312.25880215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9349 2.9481 -0.9011 7.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4769 -295.4130 -320.1810 -10.6598 -25.0909 11.2603

JOB |

Energies

Energy Value Units
SCF Done: -2312.25880215 Eh
Zero-point correction 0.853670 Eh
Thermal correction to Energy 0.906536 Eh
Thermal correction to Enthalpy 0.907480 Eh
Thermal correction to Gibbs Free Energy 0.765439 Eh
Sum of electronic and zero-point Energies -2311.405132 Eh
Sum of electronic and thermal Energies -2311.352266 Eh
Sum of electronic and thermal Enthalpies -2311.351322 Eh
Sum of electronic and thermal Free Energies -2311.493363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9349 2.9481 -0.9011 7.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4769 -295.4130 -320.1810 -10.6598 -25.0909 11.2603

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