GENERAL INFO

Title: ZrNH2_IV_OH_LicoordporO_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337128
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula:
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -13410.0345738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.0976 134.3710 135.5287 195.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4849 1512.2561 1534.6894 601.9387 626.2951 1886.7604

JOB |

Energies

Energy Value Units
SCF Done: -13410.0345738 Eh
Zero-point correction 0.981484 Eh
Thermal correction to Energy 1.049984 Eh
Thermal correction to Enthalpy 1.050929 Eh
Thermal correction to Gibbs Free Energy 0.876850 Eh
Sum of electronic and zero-point Energies -13409.053090 Eh
Sum of electronic and thermal Energies -13408.984589 Eh
Sum of electronic and thermal Enthalpies -13408.983645 Eh
Sum of electronic and thermal Free Energies -13409.157724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.0976 134.3710 135.5287 195.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4854 1512.2554 1534.6895 601.9382 626.2948 1886.7601

Report data Creative Commons License
This HTML file Creative Commons License