GENERAL INFO

Title: /C60ACET/OPTFREQ A7_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/903
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: -4048.18520584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0407 3.2411 -2.9874 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.9935 -493.6259 -499.2037 -16.2118 17.1119 7.0836

JOB |

Energies

Energy Value Units
SCF Done: -4048.18520584 Eh
Zero-point correction 0.718227 Eh
Thermal correction to Energy 0.764051 Eh
Thermal correction to Enthalpy 0.764995 Eh
Thermal correction to Gibbs Free Energy 0.644878 Eh
Sum of electronic and zero-point Energies -4047.466979 Eh
Sum of electronic and thermal Energies -4047.421155 Eh
Sum of electronic and thermal Enthalpies -4047.420210 Eh
Sum of electronic and thermal Free Energies -4047.540328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0406 3.2410 -2.9875 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.9931 -493.6258 -499.2036 -16.2118 17.1119 7.0835

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