GENERAL INFO

Title: TSPeri_tsfreq_dimer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314051
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C74H76P4Pd2
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: -4480.78927062 Eh
Zero-point correction 1.291322 Eh
Thermal correction to Energy 1.368147 Eh
Thermal correction to Enthalpy 1.369091 Eh
Thermal correction to Gibbs Free Energy 1.174113 Eh
Sum of electronic and zero-point Energies -4479.497948 Eh
Sum of electronic and thermal Energies -4479.421124 Eh
Sum of electronic and thermal Enthalpies -4479.420179 Eh
Sum of electronic and thermal Free Energies -4479.615157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1316 -6.8135 5.7182 9.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.2644 -486.1696 -514.4384 7.6217 -26.5216 10.1742

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