GENERAL INFO

Title: tsc120cn_2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92805
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4665.53335531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 5.6483 -2.3844 6.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.4444 -718.3410 -689.1049 -1.3879 5.1786 1.0119

JOB |

Energies

Energy Value Units
SCF Done: -4665.53335531 Eh
Zero-point correction 0.757331 Eh
Thermal correction to Energy 0.802883 Eh
Thermal correction to Enthalpy 0.803827 Eh
Thermal correction to Gibbs Free Energy 0.692602 Eh
Sum of electronic and zero-point Energies -4664.776024 Eh
Sum of electronic and thermal Energies -4664.730472 Eh
Sum of electronic and thermal Enthalpies -4664.729528 Eh
Sum of electronic and thermal Free Energies -4664.840753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 5.6482 -2.3844 6.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.4447 -718.3410 -689.1047 -1.3878 5.1786 1.0118

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