GENERAL INFO

Title: /C60ACET/OPTFREQ B5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/877
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 100 H 34 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: -5084.57432455 Eh
Zero-point correction 0.992316 Eh
Thermal correction to Energy 1.055865 Eh
Thermal correction to Enthalpy 1.056809 Eh
Thermal correction to Gibbs Free Energy 0.900440 Eh
Sum of electronic and zero-point Energies -5083.582008 Eh
Sum of electronic and thermal Energies -5083.518460 Eh
Sum of electronic and thermal Enthalpies -5083.517516 Eh
Sum of electronic and thermal Free Energies -5083.673885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2489 1.8341 -3.1059 12.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-593.7876 -595.4361 -606.8853 -1.3680 -12.0264 7.7660

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