GENERAL INFO

Title: ZrNH2_IV_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320881
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -2924.03572393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 -8.4666 -0.1805 8.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.3332 -644.7613 -417.0225 -40.3514 14.0258 -109.3092

JOB |

Energies

Energy Value Units
SCF Done: -2924.03572394 Eh
Zero-point correction 0.958756 Eh
Thermal correction to Energy 1.027775 Eh
Thermal correction to Enthalpy 1.028719 Eh
Thermal correction to Gibbs Free Energy 0.852234 Eh
Sum of electronic and zero-point Energies -2923.076968 Eh
Sum of electronic and thermal Energies -2923.007949 Eh
Sum of electronic and thermal Enthalpies -2923.007005 Eh
Sum of electronic and thermal Free Energies -2923.183490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 -8.4666 -0.1805 8.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.3332 -644.7614 -417.0225 -40.3513 14.0259 -109.3093

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