GENERAL INFO

Title: /Nodes TS4-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331021
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C39H38O32Zr6
Calculation type: Single point Minimum
Method(s): RM06L
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: -4197.73516398 Eh
Zero-point correction 0.764611 Eh
Thermal correction to Energy 0.840436 Eh
Thermal correction to Enthalpy 0.841380 Eh
Thermal correction to Gibbs Free Energy 0.660203 Eh
Sum of electronic and zero-point Energies -4196.970553 Eh
Sum of electronic and thermal Energies -4196.894728 Eh
Sum of electronic and thermal Enthalpies -4196.893784 Eh
Sum of electronic and thermal Free Energies -4197.074961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9730 4.2972 4.3617 6.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.5476 -497.2951 -504.8644 4.8105 2.7459 5.9991

Report data Creative Commons License
This HTML file Creative Commons License