GENERAL INFO

Title: /Cluster_PBE0-D3 TS2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314112
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C44H48O34Zr6
Calculation type: Single point Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -4540.17976077 Eh
Zero-point correction 0.922235 Eh
Thermal correction to Energy 1.005436 Eh
Thermal correction to Enthalpy 1.006380 Eh
Thermal correction to Gibbs Free Energy 0.810859 Eh
Sum of electronic and zero-point Energies -4539.257526 Eh
Sum of electronic and thermal Energies -4539.174325 Eh
Sum of electronic and thermal Enthalpies -4539.173381 Eh
Sum of electronic and thermal Free Energies -4539.368902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 9.4311 -0.6488 9.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-515.9104 -530.1402 -548.2558 -3.5311 0.8574 -2.7142

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