GENERAL INFO

Title: /C60ACET/OPTFREQ A6P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/910
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4 Cl 1 Rh 1
Calculation type: Geometry optimization Minimum
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: -3011.73701702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8458 1.5719 -0.0399 5.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.6286 -383.8509 -380.9853 -12.3835 0.1978 -0.0522

JOB |

Energies

Energy Value Units
SCF Done: -3011.73701702 Eh
Zero-point correction 0.440973 Eh
Thermal correction to Energy 0.470029 Eh
Thermal correction to Enthalpy 0.470973 Eh
Thermal correction to Gibbs Free Energy 0.385468 Eh
Sum of electronic and zero-point Energies -3011.296044 Eh
Sum of electronic and thermal Energies -3011.266988 Eh
Sum of electronic and thermal Enthalpies -3011.266044 Eh
Sum of electronic and thermal Free Energies -3011.351549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8460 1.5721 -0.0396 5.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.6283 -383.8509 -380.9853 -12.3837 0.1974 -0.0523

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