GENERAL INFO

Title: /C60ACET/OPTFREQ B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/885
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: -5007.24180452 Eh
Zero-point correction 0.962372 Eh
Thermal correction to Energy 1.023045 Eh
Thermal correction to Enthalpy 1.023989 Eh
Thermal correction to Gibbs Free Energy 0.870879 Eh
Sum of electronic and zero-point Energies -5006.279433 Eh
Sum of electronic and thermal Energies -5006.218759 Eh
Sum of electronic and thermal Enthalpies -5006.217815 Eh
Sum of electronic and thermal Free Energies -5006.370926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4578 -2.2617 -3.2467 10.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.0544 -579.5851 -601.2832 2.9648 12.2445 -4.7467

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