GENERAL INFO

Title: tsc120cn_4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92634
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C121N
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: -1 1

Frozen section

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: -4665.52160528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9491 7.9474 -1.8728 17.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-836.1820 -732.0337 -688.2420 -56.2818 6.7869 -0.9589

JOB |

Energies

Energy Value Units
SCF Done: -4665.51517199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 6.5800 -0.7454 6.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-822.5340 -727.6364 -689.0604 -46.4210 -6.8852 -7.3926

JOB |

Energies

Energy Value Units
SCF Done: -4665.51517198 Eh
Zero-point correction 0.756936 Eh
Thermal correction to Energy 0.802443 Eh
Thermal correction to Enthalpy 0.803387 Eh
Thermal correction to Gibbs Free Energy 0.692518 Eh
Sum of electronic and zero-point Energies -4664.758236 Eh
Sum of electronic and thermal Energies -4664.712729 Eh
Sum of electronic and thermal Enthalpies -4664.711785 Eh
Sum of electronic and thermal Free Energies -4664.822654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 6.5801 -0.7455 6.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-822.5352 -727.6363 -689.0602 -46.4219 -6.8856 -7.3925

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