GENERAL INFO

Title: IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472121
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C6H10Cl2Pd2
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: -1409.91679563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 2.1294 -2.2727 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7752 -92.5547 -93.1909 19.2822 5.5831 2.7549

JOB |

Energies

Energy Value Units
SCF Done: -1409.91679563 Eh
Zero-point correction 0.145198 Eh
Thermal correction to Energy 0.159186 Eh
Thermal correction to Enthalpy 0.160131 Eh
Thermal correction to Gibbs Free Energy 0.101459 Eh
Sum of electronic and zero-point Energies -1409.771598 Eh
Sum of electronic and thermal Energies -1409.757609 Eh
Sum of electronic and thermal Enthalpies -1409.756665 Eh
Sum of electronic and thermal Free Energies -1409.815337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 2.1294 -2.2727 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7752 -92.5547 -93.1909 19.2822 5.5831 2.7549

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