GENERAL INFO

Title: /Nodes TS3-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C37H36O32Zr6
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: -4120.36699954 Eh
Zero-point correction 0.727836 Eh
Thermal correction to Energy 0.801391 Eh
Thermal correction to Enthalpy 0.802336 Eh
Thermal correction to Gibbs Free Energy 0.626025 Eh
Sum of electronic and zero-point Energies -4119.639164 Eh
Sum of electronic and thermal Energies -4119.565608 Eh
Sum of electronic and thermal Enthalpies -4119.564664 Eh
Sum of electronic and thermal Free Energies -4119.740974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 0.0978 -5.3293 5.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.7356 -492.6155 -494.7307 -3.4640 -2.4240 1.3815

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