GENERAL INFO

Title: /vacuum/complexes ch3-znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16209
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: -323.404438124 Eh
Zero-point correction 0.075353 Eh
Thermal correction to Energy 0.081363 Eh
Thermal correction to Enthalpy 0.082307 Eh
Thermal correction to Gibbs Free Energy 0.045549 Eh
Sum of electronic and zero-point Energies -323.329085 Eh
Sum of electronic and thermal Energies -323.323075 Eh
Sum of electronic and thermal Enthalpies -323.322131 Eh
Sum of electronic and thermal Free Energies -323.358889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -5.1766 0.0000 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9440 -8.2074 -22.9410 0.0051 0.0000 0.0000

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