GENERAL INFO

Title: /Nodes 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331011
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: -4274.13413283 Eh
Zero-point correction 0.794714 Eh
Thermal correction to Energy 0.872225 Eh
Thermal correction to Enthalpy 0.873169 Eh
Thermal correction to Gibbs Free Energy 0.688640 Eh
Sum of electronic and zero-point Energies -4273.339419 Eh
Sum of electronic and thermal Energies -4273.261908 Eh
Sum of electronic and thermal Enthalpies -4273.260964 Eh
Sum of electronic and thermal Free Energies -4273.445492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7542 7.0817 1.8495 7.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.7885 -497.3426 -512.2484 -7.1892 -4.7560 3.3129

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