GENERAL INFO

Title: /C60ACET/OPTFREQ B6A7_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/868
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: -4048.11372625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0324 0.0598 4.0826 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.6309 -488.8269 -506.0869 -2.4562 15.3071 -5.3694

JOB |

Energies

Energy Value Units
SCF Done: -4048.11372625 Eh
Zero-point correction 0.713955 Eh
Thermal correction to Energy 0.760090 Eh
Thermal correction to Enthalpy 0.761034 Eh
Thermal correction to Gibbs Free Energy 0.639741 Eh
Sum of electronic and zero-point Energies -4047.399772 Eh
Sum of electronic and thermal Energies -4047.353637 Eh
Sum of electronic and thermal Enthalpies -4047.352692 Eh
Sum of electronic and thermal Free Energies -4047.473985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0325 0.0597 4.0825 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.6316 -488.8271 -506.0868 -2.4566 15.3073 -5.3689

Report data Creative Commons License
This HTML file Creative Commons License