GENERAL INFO

Title: /vacuum/complexes chch2znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 N 1 Zn 1
Calculation type: Single point Structure
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: -361.477160535 Eh
Zero-point correction 0.081162 Eh
Thermal correction to Energy 0.087830 Eh
Thermal correction to Enthalpy 0.088775 Eh
Thermal correction to Gibbs Free Energy 0.049838 Eh
Sum of electronic and zero-point Energies -361.395999 Eh
Sum of electronic and thermal Energies -361.389330 Eh
Sum of electronic and thermal Enthalpies -361.388386 Eh
Sum of electronic and thermal Free Energies -361.427322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0878 0.9024 -0.0001 6.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2921 -26.0987 -30.6862 -1.0512 0.0021 -0.0003

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