GENERAL INFO

Title: /C60ACET/OPTFREQ A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/904
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: -4048.21437088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5320 2.3885 3.1870 6.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.6571 -493.2979 -502.0390 10.3279 14.5078 -9.5622

JOB |

Energies

Energy Value Units
SCF Done: -4048.21437088 Eh
Zero-point correction 0.719157 Eh
Thermal correction to Energy 0.764965 Eh
Thermal correction to Enthalpy 0.765909 Eh
Thermal correction to Gibbs Free Energy 0.645143 Eh
Sum of electronic and zero-point Energies -4047.495214 Eh
Sum of electronic and thermal Energies -4047.449406 Eh
Sum of electronic and thermal Enthalpies -4047.448462 Eh
Sum of electronic and thermal Free Energies -4047.569228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5322 2.3884 3.1870 6.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-477.6583 -493.2986 -502.0391 10.3281 14.5075 -9.5621

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