GENERAL INFO

Title: ZrNH2_IV_OH_LiNO3sincoord_acetonitrile
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337127
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -13690.2492434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5042 56.2789 66.7489 91.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9285 515.0128 515.4458 350.4525 351.2282 856.3489

JOB |

Energies

Energy Value Units
SCF Done: -13690.2492434 Eh
Zero-point correction 0.991922 Eh
Thermal correction to Energy 1.067808 Eh
Thermal correction to Enthalpy 1.068752 Eh
Thermal correction to Gibbs Free Energy 0.863241 Eh
Sum of electronic and zero-point Energies -13689.257322 Eh
Sum of electronic and thermal Energies -13689.181436 Eh
Sum of electronic and thermal Enthalpies -13689.180492 Eh
Sum of electronic and thermal Free Energies -13689.386002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5041 56.2788 66.7489 91.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9285 515.0130 515.4459 350.4523 351.2280 856.3491

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