GENERAL INFO

Title: /C60ACET/OPTFREQ B6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/871
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 Cl 1 P 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: -4048.14686589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5895 2.5529 3.1051 7.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.9440 -496.8737 -498.3343 8.6979 13.6970 -8.7257

JOB |

Energies

Energy Value Units
SCF Done: -4048.14686589 Eh
Zero-point correction 0.715004 Eh
Thermal correction to Energy 0.761853 Eh
Thermal correction to Enthalpy 0.762797 Eh
Thermal correction to Gibbs Free Energy 0.639900 Eh
Sum of electronic and zero-point Energies -4047.431862 Eh
Sum of electronic and thermal Energies -4047.385013 Eh
Sum of electronic and thermal Enthalpies -4047.384069 Eh
Sum of electronic and thermal Free Energies -4047.506966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5894 2.5529 3.1050 7.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.9432 -496.8738 -498.3341 8.6977 13.6969 -8.7255

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