GENERAL INFO

Title: /C60ACET/OPTFREQ B6PA7P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/864
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: -3011.66256173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0845 -4.3458 1.1413 4.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7076 -390.0292 -384.2284 -26.6274 7.2898 2.0344

JOB |

Energies

Energy Value Units
SCF Done: -3011.66256173 Eh
Zero-point correction 0.438498 Eh
Thermal correction to Energy 0.467381 Eh
Thermal correction to Enthalpy 0.468325 Eh
Thermal correction to Gibbs Free Energy 0.385715 Eh
Sum of electronic and zero-point Energies -3011.224064 Eh
Sum of electronic and thermal Energies -3011.195181 Eh
Sum of electronic and thermal Enthalpies -3011.194237 Eh
Sum of electronic and thermal Free Energies -3011.276847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0846 -4.3457 1.1415 4.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.7081 -390.0292 -384.2280 -26.6271 7.2901 2.0339

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