GENERAL INFO

Title: /C60ACET/OPTFREQ A6A7_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/913
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: -4048.16562097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4946 3.7332 -1.7450 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.4266 -499.5353 -494.4731 -19.1012 12.1481 8.8690

JOB |

Energies

Energy Value Units
SCF Done: -4048.16562097 Eh
Zero-point correction 0.715723 Eh
Thermal correction to Energy 0.761494 Eh
Thermal correction to Enthalpy 0.762438 Eh
Thermal correction to Gibbs Free Energy 0.641278 Eh
Sum of electronic and zero-point Energies -4047.449898 Eh
Sum of electronic and thermal Energies -4047.404127 Eh
Sum of electronic and thermal Enthalpies -4047.403183 Eh
Sum of electronic and thermal Free Energies -4047.524343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4946 3.7335 -1.7450 5.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.4275 -499.5362 -494.4733 -19.1010 12.1481 8.8691

Report data Creative Commons License
This HTML file Creative Commons License