GENERAL INFO

Title: TS4P3_ts5a_cb3_fcont_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314042
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C74H74Cl2P4Pd2
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: -5399.55718089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 -1.4413 -3.0056 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.1143 -499.7099 -550.4499 21.1454 36.3288 -14.0520

JOB |

Energies

Energy Value Units
SCF Done: -5399.55718089 Eh
Zero-point correction 1.281116 Eh
Thermal correction to Energy 1.360775 Eh
Thermal correction to Enthalpy 1.361719 Eh
Thermal correction to Gibbs Free Energy 1.155925 Eh
Sum of electronic and zero-point Energies -5398.276065 Eh
Sum of electronic and thermal Energies -5398.196406 Eh
Sum of electronic and thermal Enthalpies -5398.195462 Eh
Sum of electronic and thermal Free Energies -5398.401256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 -1.4413 -3.0056 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.1144 -499.7101 -550.4500 21.1453 36.3290 -14.0519

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