GENERAL INFO

Title: /Nodes TS6-7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331017
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: -4197.71367652 Eh
Zero-point correction 0.763538 Eh
Thermal correction to Energy 0.838666 Eh
Thermal correction to Enthalpy 0.839611 Eh
Thermal correction to Gibbs Free Energy 0.660270 Eh
Sum of electronic and zero-point Energies -4196.950139 Eh
Sum of electronic and thermal Energies -4196.875010 Eh
Sum of electronic and thermal Enthalpies -4196.874066 Eh
Sum of electronic and thermal Free Energies -4197.053406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 5.1111 5.5051 7.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.8507 -497.4311 -505.3012 2.5235 -3.1423 7.0789

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