GENERAL INFO

Title: c120cn_2_kcn6_transfer1_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92766
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C126N6K6
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: 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: -8729.59110338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4287 -23.0665 0.0582 24.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-818.3235 -776.0381 -791.2809 -49.2172 11.5218 -29.2498

JOB |

Energies

Energy Value Units
SCF Done: -8729.59110338 Eh
Zero-point correction 0.794356 Eh
Thermal correction to Energy 0.870488 Eh
Thermal correction to Enthalpy 0.871433 Eh
Thermal correction to Gibbs Free Energy 0.686335 Eh
Sum of electronic and zero-point Energies -8728.796747 Eh
Sum of electronic and thermal Energies -8728.720615 Eh
Sum of electronic and thermal Enthalpies -8728.719671 Eh
Sum of electronic and thermal Free Energies -8728.904768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4287 -23.0665 0.0582 24.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-818.3234 -776.0381 -791.2809 -49.2171 11.5218 -29.2498

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