GENERAL INFO

Title: /Nodes 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C39H38O32Zr6
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: -4197.74659813 Eh
Zero-point correction 0.768888 Eh
Thermal correction to Energy 0.844173 Eh
Thermal correction to Enthalpy 0.845117 Eh
Thermal correction to Gibbs Free Energy 0.665252 Eh
Sum of electronic and zero-point Energies -4196.977710 Eh
Sum of electronic and thermal Energies -4196.902425 Eh
Sum of electronic and thermal Enthalpies -4196.901481 Eh
Sum of electronic and thermal Free Energies -4197.081346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6656 3.2957 3.2342 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.8675 -498.3358 -511.1699 -1.3944 -1.5827 0.8865

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