GENERAL INFO

Title: /vacuum/complexes nh2zncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 N 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1663.88750267 Eh
Zero-point correction 0.026451 Eh
Thermal correction to Energy 0.035771 Eh
Thermal correction to Enthalpy 0.036715 Eh
Thermal correction to Gibbs Free Energy -0.010482 Eh
Sum of electronic and zero-point Energies -1663.861051 Eh
Sum of electronic and thermal Energies -1663.851731 Eh
Sum of electronic and thermal Enthalpies -1663.850787 Eh
Sum of electronic and thermal Free Energies -1663.897985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -0.9458 0.8651 1.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8675 -93.5854 -87.8499 -0.0073 0.0116 -4.0271

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