GENERAL INFO

Title: ts_dimer_v2_cont
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314057
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C34H60P4Pd2
Calculation type: Geometry optimization TS
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: -2949.64776769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1132 3.3913 7.6470 10.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9820 -289.7187 -296.5849 -53.2043 -20.0692 -17.4406

JOB |

Energies

Energy Value Units
SCF Done: -2949.64776769 Eh
Zero-point correction 0.854839 Eh
Thermal correction to Energy 0.907234 Eh
Thermal correction to Enthalpy 0.908178 Eh
Thermal correction to Gibbs Free Energy 0.768154 Eh
Sum of electronic and zero-point Energies -2948.792929 Eh
Sum of electronic and thermal Energies -2948.740534 Eh
Sum of electronic and thermal Enthalpies -2948.739590 Eh
Sum of electronic and thermal Free Energies -2948.879614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1132 3.3913 7.6470 10.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9818 -289.7186 -296.5849 -53.2043 -20.0692 -17.4406

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