GENERAL INFO

Title: /SUBSTRACT Cu-PPh3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/875
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C36H30CuP2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.54805816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2427 -0.2054 0.1796 0.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9085 -195.5884 -199.1484 1.9526 0.7627 -1.5620

JOB |

Energies

Energy Value Units
SCF Done: -1598.54805816 Eh
Zero-point correction 0.558123 Eh
Thermal correction to Energy 0.593196 Eh
Thermal correction to Enthalpy 0.594140 Eh
Thermal correction to Gibbs Free Energy 0.485274 Eh
Sum of electronic and zero-point Energies -1597.989935 Eh
Sum of electronic and thermal Energies -1597.954862 Eh
Sum of electronic and thermal Enthalpies -1597.953918 Eh
Sum of electronic and thermal Free Energies -1598.062784 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2427 -0.2054 0.1796 0.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9085 -195.5883 -199.1483 1.9526 0.7627 -1.5620

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