GENERAL INFO

Title: /vacuum/metal_frag znnh3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -282.906326662 Eh
Zero-point correction 0.038862 Eh
Thermal correction to Energy 0.042063 Eh
Thermal correction to Enthalpy 0.043007 Eh
Thermal correction to Gibbs Free Energy 0.014107 Eh
Sum of electronic and zero-point Energies -282.867465 Eh
Sum of electronic and thermal Energies -282.864264 Eh
Sum of electronic and thermal Enthalpies -282.863320 Eh
Sum of electronic and thermal Free Energies -282.892219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.7341 0.0000 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3863 2.0574 -12.3863 0.0013 0.0000 0.0000

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