GENERAL INFO

Title: tsc120cn_3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92636
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: -4665.52296327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8519 8.6882 -1.1947 12.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-777.4721 -741.5701 -689.6738 -29.2938 8.0833 6.2160

JOB |

Energies

Energy Value Units
SCF Done: -4665.52035581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 7.8436 -0.5766 7.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.5841 -738.5544 -689.8642 -25.6987 6.9780 7.2783

JOB |

Energies

Energy Value Units
SCF Done: -4665.52035581 Eh
Zero-point correction 0.756784 Eh
Thermal correction to Energy 0.802480 Eh
Thermal correction to Enthalpy 0.803425 Eh
Thermal correction to Gibbs Free Energy 0.691640 Eh
Sum of electronic and zero-point Energies -4664.763572 Eh
Sum of electronic and thermal Energies -4664.717875 Eh
Sum of electronic and thermal Enthalpies -4664.716931 Eh
Sum of electronic and thermal Free Energies -4664.828716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 7.8436 -0.5766 7.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-773.5841 -738.5546 -689.8641 -25.6987 6.9780 7.2784

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