GENERAL INFO

Title: /C60ACET/OPTFREQ C6_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/862
Program: Gaussian 09 ES64L-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: -4048.17080257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 4.1228 -2.1101 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.2207 -502.2433 -492.8671 -21.4270 12.6059 7.5570

JOB |

Energies

Energy Value Units
SCF Done: -4048.17080257 Eh
Zero-point correction 0.716662 Eh
Thermal correction to Energy 0.762934 Eh
Thermal correction to Enthalpy 0.763878 Eh
Thermal correction to Gibbs Free Energy 0.641334 Eh
Sum of electronic and zero-point Energies -4047.454141 Eh
Sum of electronic and thermal Energies -4047.407869 Eh
Sum of electronic and thermal Enthalpies -4047.406924 Eh
Sum of electronic and thermal Free Energies -4047.529468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 4.1227 -2.1106 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.2208 -502.2432 -492.8671 -21.4266 12.6058 7.5570

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