GENERAL INFO

Title: TS6P1_3atsdimer_ClAlAl_f2_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314047
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: -5399.54195293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3509 -7.0278 3.1595 12.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.4982 -484.9489 -565.4640 -6.5375 87.1066 -10.7214

JOB |

Energies

Energy Value Units
SCF Done: -5399.54195293 Eh
Zero-point correction 1.281084 Eh
Thermal correction to Energy 1.361106 Eh
Thermal correction to Enthalpy 1.362050 Eh
Thermal correction to Gibbs Free Energy 1.155668 Eh
Sum of electronic and zero-point Energies -5398.260869 Eh
Sum of electronic and thermal Energies -5398.180847 Eh
Sum of electronic and thermal Enthalpies -5398.179903 Eh
Sum of electronic and thermal Free Energies -5398.386285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3509 -7.0278 3.1595 12.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.4982 -484.9489 -565.4640 -6.5376 87.1066 -10.7214

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