GENERAL INFO

Title: /sm silver_acetate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236884
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C4H6O4Ag2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.614004004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.2366 0.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0861 -85.7133 -81.5039 0.0026 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -749.614004004 Eh
Zero-point correction 0.104043 Eh
Thermal correction to Energy 0.121063 Eh
Thermal correction to Enthalpy 0.122181 Eh
Thermal correction to Gibbs Free Energy 0.048759 Eh
Sum of electronic and zero-point Energies -749.509961 Eh
Sum of electronic and thermal Energies -749.492941 Eh
Sum of electronic and thermal Enthalpies -749.491823 Eh
Sum of electronic and thermal Free Energies -749.565245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.2366 0.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0861 -85.7133 -81.5039 0.0026 -0.0001 -0.0000

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