GENERAL INFO

Title: /Nodes TS7-8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331015
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: -4197.72625249 Eh
Zero-point correction 0.766259 Eh
Thermal correction to Energy 0.841886 Eh
Thermal correction to Enthalpy 0.842830 Eh
Thermal correction to Gibbs Free Energy 0.662531 Eh
Sum of electronic and zero-point Energies -4196.959993 Eh
Sum of electronic and thermal Energies -4196.884367 Eh
Sum of electronic and thermal Enthalpies -4196.883423 Eh
Sum of electronic and thermal Free Energies -4197.063721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4670 5.4821 4.4252 7.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.5264 -495.6258 -504.1161 3.4390 -2.5200 6.2455

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