GENERAL INFO

Title: /vacuum/complexes cchznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 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: -360.224831101 Eh
Zero-point correction 0.058116 Eh
Thermal correction to Energy 0.064266 Eh
Thermal correction to Enthalpy 0.065211 Eh
Thermal correction to Gibbs Free Energy 0.028878 Eh
Sum of electronic and zero-point Energies -360.166715 Eh
Sum of electronic and thermal Energies -360.160565 Eh
Sum of electronic and thermal Enthalpies -360.159621 Eh
Sum of electronic and thermal Free Energies -360.195953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 6.7259 0.0000 6.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2789 0.8896 -28.2789 0.0115 0.0000 0.0000

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