GENERAL INFO

Title: /C60ACET/OPTFREQ A6PA8P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/906
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: -3011.68934643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3584 -3.7428 -0.6959 4.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.3424 -388.2727 -381.4293 -21.9046 -3.7829 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -3011.68934643 Eh
Zero-point correction 0.440193 Eh
Thermal correction to Energy 0.468810 Eh
Thermal correction to Enthalpy 0.469754 Eh
Thermal correction to Gibbs Free Energy 0.385810 Eh
Sum of electronic and zero-point Energies -3011.249153 Eh
Sum of electronic and thermal Energies -3011.220536 Eh
Sum of electronic and thermal Enthalpies -3011.219592 Eh
Sum of electronic and thermal Free Energies -3011.303536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3585 -3.7427 -0.6959 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.3420 -388.2724 -381.4293 -21.9045 -3.7827 -0.0615

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