GENERAL INFO

Title: C60CPH-66-La3+-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88333
Program: Gaussian 16 AM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2913.96750174 Eh
Zero-point correction 0.477712 Eh
Thermal correction to Energy 0.505149 Eh
Thermal correction to Enthalpy 0.506093 Eh
Thermal correction to Gibbs Free Energy 0.424782 Eh
Sum of electronic and zero-point Energies -2913.489790 Eh
Sum of electronic and thermal Energies -2913.462353 Eh
Sum of electronic and thermal Enthalpies -2913.461409 Eh
Sum of electronic and thermal Free Energies -2913.542720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8559 -0.1190 -0.1726 8.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0448 -313.6168 -314.2646 -0.1111 -0.3661 0.0082

Report data Creative Commons License
This HTML file Creative Commons License