GENERAL INFO

Title: tsc120cn_3c_dissoc_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92637
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: -4665.51794825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6216 20.1191 -1.3777 25.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-748.7361 -807.5184 -678.4624 -61.2962 5.3671 7.5689

JOB |

Energies

Energy Value Units
SCF Done: -4665.51758438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3827 18.4114 -1.1057 24.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.9377 -796.1131 -679.7478 -53.2981 4.8631 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -4665.51758438 Eh
Zero-point correction 0.756963 Eh
Thermal correction to Energy 0.803110 Eh
Thermal correction to Enthalpy 0.804054 Eh
Thermal correction to Gibbs Free Energy 0.690704 Eh
Sum of electronic and zero-point Energies -4664.760622 Eh
Sum of electronic and thermal Energies -4664.714475 Eh
Sum of electronic and thermal Enthalpies -4664.713531 Eh
Sum of electronic and thermal Free Energies -4664.826881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3827 18.4114 -1.1057 24.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.9378 -796.1133 -679.7477 -53.2983 4.8630 4.8616

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