GENERAL INFO

Title: /Nodes TS1-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331027
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: -4120.38673283 Eh
Zero-point correction 0.726888 Eh
Thermal correction to Energy 0.800835 Eh
Thermal correction to Enthalpy 0.801779 Eh
Thermal correction to Gibbs Free Energy 0.624103 Eh
Sum of electronic and zero-point Energies -4119.659845 Eh
Sum of electronic and thermal Energies -4119.585898 Eh
Sum of electronic and thermal Enthalpies -4119.584954 Eh
Sum of electronic and thermal Free Energies -4119.762630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 0.2212 -4.9458 4.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.2228 -495.0420 -490.4763 2.0458 2.2482 0.1499

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