GENERAL INFO

Title: /vacuum/complexes ch3-znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.974523705 Eh
Zero-point correction 0.070858 Eh
Thermal correction to Energy 0.076793 Eh
Thermal correction to Enthalpy 0.077738 Eh
Thermal correction to Gibbs Free Energy 0.040930 Eh
Sum of electronic and zero-point Energies -306.903666 Eh
Sum of electronic and thermal Energies -306.897730 Eh
Sum of electronic and thermal Enthalpies -306.896786 Eh
Sum of electronic and thermal Free Energies -306.933594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 -0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2675 -27.9679 -27.9682 0.0000 0.0000 0.0000

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