GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314025
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C28H28P2Pd
Calculation type: Single point Structure
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1892.06357842 Eh
Zero-point correction 0.484064 Eh
Thermal correction to Energy 0.513366 Eh
Thermal correction to Enthalpy 0.514310 Eh
Thermal correction to Gibbs Free Energy 0.418654 Eh
Sum of electronic and zero-point Energies -1891.579515 Eh
Sum of electronic and thermal Energies -1891.550212 Eh
Sum of electronic and thermal Enthalpies -1891.549268 Eh
Sum of electronic and thermal Free Energies -1891.644924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 1.7279 3.0212 3.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9091 -193.1865 -202.6956 -1.2890 0.3463 -9.1328

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