GENERAL INFO

Title: AFtskcn4attack_scan1561_12_FREQ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92677
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C64N4K4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -2770.47457369 Eh
Zero-point correction 0.403464 Eh
Thermal correction to Energy 0.446096 Eh
Thermal correction to Enthalpy 0.447040 Eh
Thermal correction to Gibbs Free Energy 0.327037 Eh
Sum of electronic and zero-point Energies -2770.071110 Eh
Sum of electronic and thermal Energies -2770.028478 Eh
Sum of electronic and thermal Enthalpies -2770.027534 Eh
Sum of electronic and thermal Free Energies -2770.147537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 -0.6499 3.7314 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.8076 -426.1438 -413.7640 -3.9016 2.7787 -0.0368

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