GENERAL INFO

Title: /vacuum/complexes sih3-znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 N 1 Si 1 Zn 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.791837642 Eh
Zero-point correction 0.063931 Eh
Thermal correction to Energy 0.070839 Eh
Thermal correction to Enthalpy 0.071783 Eh
Thermal correction to Gibbs Free Energy 0.031906 Eh
Sum of electronic and zero-point Energies -574.727906 Eh
Sum of electronic and thermal Energies -574.720999 Eh
Sum of electronic and thermal Enthalpies -574.720054 Eh
Sum of electronic and thermal Free Energies -574.759932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8016 0.0000 0.0014 5.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0359 -30.9922 -30.9926 0.0000 0.0049 0.0000

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