GENERAL INFO

Title: Cu2(OAc)2(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C4H6Cu2O4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3736.29419960 Eh

Spin

S^2

S**2 before annihilation = 2.0160

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 -0.8498 1.6038 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8937 -70.8708 -74.6416 1.4671 -1.3463 0.6592

JOB |

Energies

Energy Value Units
SCF Done: -3736.29419960 Eh
Zero-point correction 0.102627 Eh
Thermal correction to Energy 0.116050 Eh
Thermal correction to Enthalpy 0.116994 Eh
Thermal correction to Gibbs Free Energy 0.058111 Eh
Sum of electronic and zero-point Energies -3736.191573 Eh
Sum of electronic and thermal Energies -3736.178150 Eh
Sum of electronic and thermal Enthalpies -3736.177205 Eh
Sum of electronic and thermal Free Energies -3736.236089 Eh

Spin

S^2

S**2 before annihilation = 2.0160

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 -0.8498 1.6038 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8937 -70.8708 -74.6416 1.4671 -1.3463 0.6592

Report data Creative Commons License
This HTML file Creative Commons License