GENERAL INFO

Title: /vacuum/complexes nchznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17355
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -360.251047149 Eh
Zero-point correction 0.054600 Eh
Thermal correction to Energy 0.060920 Eh
Thermal correction to Enthalpy 0.061864 Eh
Thermal correction to Gibbs Free Energy 0.024971 Eh
Sum of electronic and zero-point Energies -360.196448 Eh
Sum of electronic and thermal Energies -360.190127 Eh
Sum of electronic and thermal Enthalpies -360.189183 Eh
Sum of electronic and thermal Free Energies -360.226076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3119 -1.7577 3.2897 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9620 -25.5565 -18.2767 7.1350 -13.3540 -5.4437

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