GENERAL INFO

Title: /C60ACET/OPTFREQ A6PA7P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/908
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4 Cl 1 Rh 1
Calculation type: Geometry optimization TS
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3011.71763021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 1.9430 -0.2988 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.9769 -383.2851 -383.6063 15.8601 -3.2517 0.8213

JOB |

Energies

Energy Value Units
SCF Done: -3011.71763021 Eh
Zero-point correction 0.440453 Eh
Thermal correction to Energy 0.468789 Eh
Thermal correction to Enthalpy 0.469733 Eh
Thermal correction to Gibbs Free Energy 0.387462 Eh
Sum of electronic and zero-point Energies -3011.277177 Eh
Sum of electronic and thermal Energies -3011.248841 Eh
Sum of electronic and thermal Enthalpies -3011.247897 Eh
Sum of electronic and thermal Free Energies -3011.330168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 1.9426 -0.2987 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.9763 -383.2850 -383.6063 15.8601 -3.2517 0.8215

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