GENERAL INFO

Title: /Barrier_Height_M2 Defect_OiPr_Fur_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321115
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C43H42O33Zr6
Calculation type: Single point Minimum
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: -4425.35448403 Eh
Zero-point correction 0.834409 Eh
Thermal correction to Energy 0.914352 Eh
Thermal correction to Enthalpy 0.915296 Eh
Thermal correction to Gibbs Free Energy 0.725559 Eh
Sum of electronic and zero-point Energies -4424.520075 Eh
Sum of electronic and thermal Energies -4424.440132 Eh
Sum of electronic and thermal Enthalpies -4424.439188 Eh
Sum of electronic and thermal Free Energies -4424.628925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6486 7.3561 -0.0054 7.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-503.1013 -522.3261 -539.3679 -0.8559 -1.7796 -3.0868

Report data Creative Commons License
This HTML file Creative Commons License