GENERAL INFO

Title: /Node_M1 MOF-808_OH_none
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C42H50O31Zr6
Calculation type: Single point Structure
Method(s): RM06
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: -4241.85735262 Eh
Zero-point correction 0.899777 Eh
Thermal correction to Energy 0.979136 Eh
Thermal correction to Enthalpy 0.980080 Eh
Thermal correction to Gibbs Free Energy 0.794430 Eh
Sum of electronic and zero-point Energies -4240.957576 Eh
Sum of electronic and thermal Energies -4240.878217 Eh
Sum of electronic and thermal Enthalpies -4240.877273 Eh
Sum of electronic and thermal Free Energies -4241.062923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -0.6317 -0.7227 1.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.6756 -522.0461 -526.3240 -1.8831 -6.2802 -2.8941

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