GENERAL INFO

Title: /C60ACET/OPTFREQ B4PB5P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/881
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 80 H 17 Cl 1 P 1 Rh 1
Calculation type: Geometry optimization TS
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: -3970.72567938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1971 3.3254 0.5130 10.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.6738 -492.4756 -479.7536 16.8402 -1.0833 -1.7229

JOB |

Energies

Energy Value Units
SCF Done: -3970.72567938 Eh
Zero-point correction 0.680689 Eh
Thermal correction to Energy 0.725161 Eh
Thermal correction to Enthalpy 0.726106 Eh
Thermal correction to Gibbs Free Energy 0.605625 Eh
Sum of electronic and zero-point Energies -3970.044991 Eh
Sum of electronic and thermal Energies -3970.000518 Eh
Sum of electronic and thermal Enthalpies -3969.999574 Eh
Sum of electronic and thermal Free Energies -3970.120054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1971 3.3254 0.5131 10.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.6737 -492.4754 -479.7535 16.8401 -1.0834 -1.7229

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