GENERAL INFO

Title: /vacuum/complexes heznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 He 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -285.825547990 Eh
Zero-point correction 0.040295 Eh
Thermal correction to Energy 0.045336 Eh
Thermal correction to Enthalpy 0.046280 Eh
Thermal correction to Gibbs Free Energy 0.012846 Eh
Sum of electronic and zero-point Energies -285.785253 Eh
Sum of electronic and thermal Energies -285.780212 Eh
Sum of electronic and thermal Enthalpies -285.779268 Eh
Sum of electronic and thermal Free Energies -285.812702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.0309 0.0000 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5654 3.1774 -13.5654 0.0029 0.0000 0.0000

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