GENERAL INFO

Title: /C60ACET/OPTFREQ B6A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/869
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: -4048.13669984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9267 -0.1859 4.3257 7.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.0590 -488.6473 -506.6539 -3.2753 15.6806 -5.3705

JOB |

Energies

Energy Value Units
SCF Done: -4048.13669984 Eh
Zero-point correction 0.714852 Eh
Thermal correction to Energy 0.760842 Eh
Thermal correction to Enthalpy 0.761786 Eh
Thermal correction to Gibbs Free Energy 0.641319 Eh
Sum of electronic and zero-point Energies -4047.421848 Eh
Sum of electronic and thermal Energies -4047.375858 Eh
Sum of electronic and thermal Enthalpies -4047.374914 Eh
Sum of electronic and thermal Free Energies -4047.495381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9268 -0.1859 4.3257 7.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.0604 -488.6477 -506.6539 -3.2751 15.6803 -5.3705

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