GENERAL INFO

Title: /C60ACET/OPTFREQ A7A8_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/901
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: -4048.15432672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4969 2.6124 -3.9923 5.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.3924 -493.7213 -499.8511 -13.4532 20.2926 9.9616

JOB |

Energies

Energy Value Units
SCF Done: -4048.15432672 Eh
Zero-point correction 0.717627 Eh
Thermal correction to Energy 0.762800 Eh
Thermal correction to Enthalpy 0.763745 Eh
Thermal correction to Gibbs Free Energy 0.645120 Eh
Sum of electronic and zero-point Energies -4047.436700 Eh
Sum of electronic and thermal Energies -4047.391526 Eh
Sum of electronic and thermal Enthalpies -4047.390582 Eh
Sum of electronic and thermal Free Energies -4047.509207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4967 2.6124 -3.9919 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.3919 -493.7207 -499.8512 -13.4530 20.2929 9.9611

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