GENERAL INFO

Title: Pd_dimerCl2_cb_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314058
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C16H40Cl2P4Pd2
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: -3173.02231127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0321 1.6519 12.8546 13.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0330 -222.8172 -226.9391 2.9552 0.1938 0.8603

JOB |

Energies

Energy Value Units
SCF Done: -3173.02231127 Eh
Zero-point correction 0.540248 Eh
Thermal correction to Energy 0.578324 Eh
Thermal correction to Enthalpy 0.579268 Eh
Thermal correction to Gibbs Free Energy 0.471120 Eh
Sum of electronic and zero-point Energies -3172.482064 Eh
Sum of electronic and thermal Energies -3172.443988 Eh
Sum of electronic and thermal Enthalpies -3172.443044 Eh
Sum of electronic and thermal Free Energies -3172.551192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0321 1.6519 12.8546 13.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0330 -222.8172 -226.9391 2.9552 0.1938 0.8603

Report data Creative Commons License
This HTML file Creative Commons License