GENERAL INFO

Title: TS3P2_ts4a_cb_f2_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314043
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: -5399.55508924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0342 2.5690 2.4976 13.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.7765 -488.8861 -547.1160 -27.9359 -66.4293 -4.6413

JOB |

Energies

Energy Value Units
SCF Done: -5399.55508924 Eh
Zero-point correction 1.280739 Eh
Thermal correction to Energy 1.360665 Eh
Thermal correction to Enthalpy 1.361609 Eh
Thermal correction to Gibbs Free Energy 1.155539 Eh
Sum of electronic and zero-point Energies -5398.274350 Eh
Sum of electronic and thermal Energies -5398.194424 Eh
Sum of electronic and thermal Enthalpies -5398.193480 Eh
Sum of electronic and thermal Free Energies -5398.399550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0342 2.5690 2.4976 13.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.7764 -488.8861 -547.1160 -27.9359 -66.4294 -4.6413

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