GENERAL INFO

Title: /C60ACET/OPTFREQ A6PC7P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/905
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: -3011.69877839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 -3.5680 -0.4465 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.4887 -388.6780 -383.5305 -21.3538 -3.3155 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -3011.69877838 Eh
Zero-point correction 0.440387 Eh
Thermal correction to Energy 0.468932 Eh
Thermal correction to Enthalpy 0.469876 Eh
Thermal correction to Gibbs Free Energy 0.386684 Eh
Sum of electronic and zero-point Energies -3011.258391 Eh
Sum of electronic and thermal Energies -3011.229846 Eh
Sum of electronic and thermal Enthalpies -3011.228902 Eh
Sum of electronic and thermal Free Energies -3011.312094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -3.5680 -0.4465 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.4888 -388.6784 -383.5303 -21.3539 -3.3160 -0.1618

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