GENERAL INFO

Title: /C60ACET/OPTFREQ B4PB5P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/882
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artigas, Albert
Formula: C 80 H 17 Cl 1 P 1 Rh 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3970.73552411 Eh
Zero-point correction 0.681835 Eh
Thermal correction to Energy 0.725900 Eh
Thermal correction to Enthalpy 0.726845 Eh
Thermal correction to Gibbs Free Energy 0.607471 Eh
Sum of electronic and zero-point Energies -3970.053689 Eh
Sum of electronic and thermal Energies -3970.009624 Eh
Sum of electronic and thermal Enthalpies -3970.008680 Eh
Sum of electronic and thermal Free Energies -3970.128054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5541 4.2327 -0.3059 6.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8559 -496.7490 -479.0981 -15.0332 -0.3794 -0.6310

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