GENERAL INFO

Title: /C60ACET/OPTFREQ B3B4_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/886
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 98 H 32 Cl 1 P 2 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: -5007.15867776 Eh
Zero-point correction 0.957098 Eh
Thermal correction to Energy 1.018263 Eh
Thermal correction to Enthalpy 1.019207 Eh
Thermal correction to Gibbs Free Energy 0.866059 Eh
Sum of electronic and zero-point Energies -5006.201580 Eh
Sum of electronic and thermal Energies -5006.140415 Eh
Sum of electronic and thermal Enthalpies -5006.139471 Eh
Sum of electronic and thermal Free Energies -5006.292619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0084 -0.4056 2.8063 14.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-577.5896 -583.7089 -598.7701 -6.6670 -15.1593 2.5573

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