GENERAL INFO

Title: AFts_outerscan28102_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92740
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -5056.76974068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7722 -11.4074 -1.1696 11.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.5542 -711.3141 -743.7935 16.4251 0.3687 0.1123

JOB |

Energies

Energy Value Units
SCF Done: -5056.76974075 Eh
Zero-point correction 0.778914 Eh
Thermal correction to Energy 0.844384 Eh
Thermal correction to Enthalpy 0.845329 Eh
Thermal correction to Gibbs Free Energy 0.684531 Eh
Sum of electronic and zero-point Energies -5055.990827 Eh
Sum of electronic and thermal Energies -5055.925356 Eh
Sum of electronic and thermal Enthalpies -5055.924412 Eh
Sum of electronic and thermal Free Energies -5056.085210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7703 -11.4096 -1.1661 11.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.6417 -711.3445 -743.8023 16.4220 0.3673 0.1035

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