GENERAL INFO

Title: /Nodes TS5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331019
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: -4197.72001302 Eh
Zero-point correction 0.762708 Eh
Thermal correction to Energy 0.838173 Eh
Thermal correction to Enthalpy 0.839118 Eh
Thermal correction to Gibbs Free Energy 0.658448 Eh
Sum of electronic and zero-point Energies -4196.957305 Eh
Sum of electronic and thermal Energies -4196.881840 Eh
Sum of electronic and thermal Enthalpies -4196.880895 Eh
Sum of electronic and thermal Free Energies -4197.061565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3126 5.2633 6.7268 8.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.2367 -503.3380 -490.5606 4.1253 3.1802 10.9877

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