GENERAL INFO

Title: /C60ACET/OPTFREQ WILKINSON
Browse item: https://iochem.udg.edu:8443/browse/handle/100/855
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 54 H 45 Cl 1 P 3 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: -3679.83632014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2088 -4.3746 2.6524 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2868 -372.9295 -360.4083 2.2276 -0.1781 4.9089

JOB |

Energies

Energy Value Units
SCF Done: -3679.83632014 Eh
Zero-point correction 0.828752 Eh
Thermal correction to Energy 0.882062 Eh
Thermal correction to Enthalpy 0.883006 Eh
Thermal correction to Gibbs Free Energy 0.738782 Eh
Sum of electronic and zero-point Energies -3679.007568 Eh
Sum of electronic and thermal Energies -3678.954259 Eh
Sum of electronic and thermal Enthalpies -3678.953314 Eh
Sum of electronic and thermal Free Energies -3679.097538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2088 -4.3746 2.6524 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2868 -372.9298 -360.4083 2.2276 -0.1782 4.9090

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