GENERAL INFO

Title: /Nodes TS9-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331012
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C39H40O33Zr6
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: -4274.10844394 Eh
Zero-point correction 0.790959 Eh
Thermal correction to Energy 0.868647 Eh
Thermal correction to Enthalpy 0.869592 Eh
Thermal correction to Gibbs Free Energy 0.684336 Eh
Sum of electronic and zero-point Energies -4273.317485 Eh
Sum of electronic and thermal Energies -4273.239796 Eh
Sum of electronic and thermal Enthalpies -4273.238852 Eh
Sum of electronic and thermal Free Energies -4273.424108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 5.1167 2.5960 5.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.8454 -505.0318 -513.1803 0.3549 -3.8803 2.8420

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