GENERAL INFO

Title: Zn(OAc)2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215823
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C4H6O4Zn
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 403.150 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: -2235.91965262 Eh
Zero-point correction 0.102414 Eh
Thermal correction to Energy 0.119195 Eh
Thermal correction to Enthalpy 0.120472 Eh
Thermal correction to Gibbs Free Energy 0.046777 Eh
Sum of electronic and zero-point Energies -2235.817238 Eh
Sum of electronic and thermal Energies -2235.800458 Eh
Sum of electronic and thermal Enthalpies -2235.799181 Eh
Sum of electronic and thermal Free Energies -2235.872876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 0.0513 -0.1562 0.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1562 -62.1502 -62.1030 -0.3980 -0.1162 -0.0144

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