GENERAL INFO

Title: /vacuum/complexes cnznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -359.915497753 Eh
Zero-point correction 0.043424 Eh
Thermal correction to Energy 0.049290 Eh
Thermal correction to Enthalpy 0.050234 Eh
Thermal correction to Gibbs Free Energy 0.014451 Eh
Sum of electronic and zero-point Energies -359.872074 Eh
Sum of electronic and thermal Energies -359.866208 Eh
Sum of electronic and thermal Enthalpies -359.865264 Eh
Sum of electronic and thermal Free Energies -359.901047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4954 0.0000 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8762 -47.4054 -30.8762 0.0009 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License