GENERAL INFO

Title: /Cluster_M06 I2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
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: -4542.23520912 Eh
Zero-point correction 0.916644 Eh
Thermal correction to Energy 1.000949 Eh
Thermal correction to Enthalpy 1.001893 Eh
Thermal correction to Gibbs Free Energy 0.804754 Eh
Sum of electronic and zero-point Energies -4541.318565 Eh
Sum of electronic and thermal Energies -4541.234260 Eh
Sum of electronic and thermal Enthalpies -4541.233316 Eh
Sum of electronic and thermal Free Energies -4541.430455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2763 8.6809 3.8240 9.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.6764 -538.4364 -546.7187 -0.2836 -0.4085 9.0609

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