GENERAL INFO

Title: /C60ACET/OPTFREQ A7A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/902
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 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: -4048.18204387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 1.8103 3.7346 4.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.8948 -490.0400 -502.0696 10.2052 21.3384 -11.6572

JOB |

Energies

Energy Value Units
SCF Done: -4048.18204387 Eh
Zero-point correction 0.718507 Eh
Thermal correction to Energy 0.763539 Eh
Thermal correction to Enthalpy 0.764483 Eh
Thermal correction to Gibbs Free Energy 0.645268 Eh
Sum of electronic and zero-point Energies -4047.463537 Eh
Sum of electronic and thermal Energies -4047.418505 Eh
Sum of electronic and thermal Enthalpies -4047.417561 Eh
Sum of electronic and thermal Free Energies -4047.536776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 1.8103 3.7346 4.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-499.8951 -490.0401 -502.0699 10.2052 21.3382 -11.6571

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