GENERAL INFO

Title: c70_nrs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92995
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C70
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: -2667.43679294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.0023 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.7003 -377.1969 -378.6882 0.0001 0.0001 0.0586

JOB |

Energies

Energy Value Units
SCF Done: -2667.43679293 Eh
Zero-point correction 0.439034 Eh
Thermal correction to Energy 0.463598 Eh
Thermal correction to Enthalpy 0.464542 Eh
Thermal correction to Gibbs Free Energy 0.393371 Eh
Sum of electronic and zero-point Energies -2666.997759 Eh
Sum of electronic and thermal Energies -2666.973195 Eh
Sum of electronic and thermal Enthalpies -2666.972251 Eh
Sum of electronic and thermal Free Energies -2667.043422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.0023 0.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.7003 -377.1970 -378.6883 0.0001 0.0001 0.0586

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