GENERAL INFO

Title: /vacuum/complexes nh2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 2 In 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -978.361968148 Eh
Zero-point correction 0.026692 Eh
Thermal correction to Energy 0.033715 Eh
Thermal correction to Enthalpy 0.034659 Eh
Thermal correction to Gibbs Free Energy -0.007238 Eh
Sum of electronic and zero-point Energies -978.335277 Eh
Sum of electronic and thermal Energies -978.328253 Eh
Sum of electronic and thermal Enthalpies -978.327309 Eh
Sum of electronic and thermal Free Energies -978.369206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.1559 0.0029 3.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4889 -43.5385 -43.9376 0.0070 0.0002 0.0074

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