GENERAL INFO

Title: Cu2(OAc)2(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278952
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C4H6Cu2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3736.41500506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 -0.1275 0.0376 0.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6835 -65.8154 -72.7352 1.2048 0.0992 2.6078

JOB |

Energies

Energy Value Units
SCF Done: -3736.41500506 Eh
Zero-point correction 0.104002 Eh
Thermal correction to Energy 0.116871 Eh
Thermal correction to Enthalpy 0.117815 Eh
Thermal correction to Gibbs Free Energy 0.061904 Eh
Sum of electronic and zero-point Energies -3736.311003 Eh
Sum of electronic and thermal Energies -3736.298134 Eh
Sum of electronic and thermal Enthalpies -3736.297190 Eh
Sum of electronic and thermal Free Energies -3736.353101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 -0.1275 0.0376 0.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6835 -65.8154 -72.7352 1.2047 0.0992 2.6078

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