GENERAL INFO

Title: /C60ACET/OPTFREQ A6PA7P_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/907
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: -3011.73339086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9650 2.1707 0.2230 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.0471 -383.3406 -382.4744 -14.6903 -2.9656 -0.6811

JOB |

Energies

Energy Value Units
SCF Done: -3011.73339086 Eh
Zero-point correction 0.440665 Eh
Thermal correction to Energy 0.469131 Eh
Thermal correction to Enthalpy 0.470075 Eh
Thermal correction to Gibbs Free Energy 0.386868 Eh
Sum of electronic and zero-point Energies -3011.292726 Eh
Sum of electronic and thermal Energies -3011.264260 Eh
Sum of electronic and thermal Enthalpies -3011.263316 Eh
Sum of electronic and thermal Free Energies -3011.346523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9651 2.1707 0.2230 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.0470 -383.3407 -382.4744 -14.6902 -2.9656 -0.6811

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