GENERAL INFO

Title: tsc60cn_attack6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92792
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: -4665.52542600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.8808 -1.2291 0.3428 22.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-921.4580 -690.7827 -688.1732 21.7630 0.9109 0.4640

JOB |

Energies

Energy Value Units
SCF Done: -4665.50628527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -0.7029 0.2949 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-893.7792 -692.5627 -689.3173 21.6025 7.7732 -0.1421

JOB |

Energies

Energy Value Units
SCF Done: -4665.50628527 Eh
Zero-point correction 0.756523 Eh
Thermal correction to Energy 0.801982 Eh
Thermal correction to Enthalpy 0.802927 Eh
Thermal correction to Gibbs Free Energy 0.692436 Eh
Sum of electronic and zero-point Energies -4664.749762 Eh
Sum of electronic and thermal Energies -4664.704303 Eh
Sum of electronic and thermal Enthalpies -4664.703359 Eh
Sum of electronic and thermal Free Energies -4664.813849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4220 -0.7029 0.2949 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-893.7801 -692.5626 -689.3172 21.6025 7.7731 -0.1421

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