GENERAL INFO

Title: /Node_M1 NU-1000_OH_H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330728
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C56H56O32Zr6
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: -4853.37591044 Eh
Zero-point correction 1.049259 Eh
Thermal correction to Energy 1.134143 Eh
Thermal correction to Enthalpy 1.135088 Eh
Thermal correction to Gibbs Free Energy 0.940716 Eh
Sum of electronic and zero-point Energies -4852.326652 Eh
Sum of electronic and thermal Energies -4852.241767 Eh
Sum of electronic and thermal Enthalpies -4852.240823 Eh
Sum of electronic and thermal Free Energies -4852.435194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1283 0.0210 -0.0033 0.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-545.4819 -580.9633 -600.2991 0.2384 0.0176 0.1499

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