GENERAL INFO

Title: TOL_TSDCO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28945
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: -2312.25817236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3217 5.0368 0.7824 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5240 -298.0748 -309.5302 -11.6414 -0.7025 10.9579

JOB |

Energies

Energy Value Units
SCF Done: -2312.25817236 Eh
Zero-point correction 0.855398 Eh
Thermal correction to Energy 0.908487 Eh
Thermal correction to Enthalpy 0.909431 Eh
Thermal correction to Gibbs Free Energy 0.768392 Eh
Sum of electronic and zero-point Energies -2311.402774 Eh
Sum of electronic and thermal Energies -2311.349686 Eh
Sum of electronic and thermal Enthalpies -2311.348742 Eh
Sum of electronic and thermal Free Energies -2311.489780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3217 5.0368 0.7824 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5240 -298.0748 -309.5302 -11.6414 -0.7025 10.9579

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