GENERAL INFO

Title: /vacuum/complexes nh3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -323.404438309 Eh
Zero-point correction 0.075333 Eh
Thermal correction to Energy 0.081365 Eh
Thermal correction to Enthalpy 0.082309 Eh
Thermal correction to Gibbs Free Energy 0.045209 Eh
Sum of electronic and zero-point Energies -323.329105 Eh
Sum of electronic and thermal Energies -323.323073 Eh
Sum of electronic and thermal Enthalpies -323.322129 Eh
Sum of electronic and thermal Free Energies -323.359230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -5.1756 0.0000 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9419 -8.2121 -22.9418 0.0224 0.0000 0.0000

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