GENERAL INFO

Title: IM6_postts5a_cb3_fcont_r_irc_calcfc_ms50_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314044
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C74H74Cl2P4Pd2
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: -5399.57984028 Eh
Zero-point correction 1.283504 Eh
Thermal correction to Energy 1.363106 Eh
Thermal correction to Enthalpy 1.364050 Eh
Thermal correction to Gibbs Free Energy 1.157860 Eh
Sum of electronic and zero-point Energies -5398.296337 Eh
Sum of electronic and thermal Energies -5398.216734 Eh
Sum of electronic and thermal Enthalpies -5398.215790 Eh
Sum of electronic and thermal Free Energies -5398.421981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8409 -2.1957 -1.6252 16.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.1571 -499.5557 -549.7222 20.3767 27.6914 -15.0860

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