GENERAL INFO

Title: c120cn_2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93035
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

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: -4665.55167554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4557 6.9160 -2.6359 14.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.7420 -719.6180 -691.1022 -3.1541 10.5778 1.1865

JOB |

Energies

Energy Value Units
SCF Done: -4665.55167554 Eh
Zero-point correction 0.759144 Eh
Thermal correction to Energy 0.804743 Eh
Thermal correction to Enthalpy 0.805687 Eh
Thermal correction to Gibbs Free Energy 0.694977 Eh
Sum of electronic and zero-point Energies -4664.792532 Eh
Sum of electronic and thermal Energies -4664.746932 Eh
Sum of electronic and thermal Enthalpies -4664.745988 Eh
Sum of electronic and thermal Free Energies -4664.856699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4557 6.9160 -2.6359 14.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.7421 -719.6179 -691.1021 -3.1544 10.5778 1.1865

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