GENERAL INFO

Title: /Nodes TS1-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331025
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: -4120.37696364 Eh
Zero-point correction 0.726577 Eh
Thermal correction to Energy 0.800977 Eh
Thermal correction to Enthalpy 0.801921 Eh
Thermal correction to Gibbs Free Energy 0.623292 Eh
Sum of electronic and zero-point Energies -4119.650387 Eh
Sum of electronic and thermal Energies -4119.575987 Eh
Sum of electronic and thermal Enthalpies -4119.575043 Eh
Sum of electronic and thermal Free Energies -4119.753671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 0.3138 -6.7799 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.5438 -494.8483 -484.2077 4.0255 -7.2399 -0.3612

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