GENERAL INFO

Title: /Cluster_PBE0-D3 I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314114
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C38H38O31Zr6
Calculation type: Single point Structure
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: -4080.63879368 Eh
Zero-point correction 0.764509 Eh
Thermal correction to Energy 0.838347 Eh
Thermal correction to Enthalpy 0.839292 Eh
Thermal correction to Gibbs Free Energy 0.659442 Eh
Sum of electronic and zero-point Energies -4079.874285 Eh
Sum of electronic and thermal Energies -4079.800446 Eh
Sum of electronic and thermal Enthalpies -4079.799502 Eh
Sum of electronic and thermal Free Energies -4079.979352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4831 0.1267 3.9950 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.3540 -494.3849 -491.2090 -0.8567 -0.7951 -6.2905

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