GENERAL INFO

Title: TSP3P1Pd_ts_3a_5a_io_cb_f2_r_cont
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314024
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C46H46P2Pd
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: -2587.49615581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2437 2.0411 -1.0009 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4588 -295.0234 -293.4211 -7.9561 6.0006 6.9553

JOB |

Energies

Energy Value Units
SCF Done: -2587.49615581 Eh
Zero-point correction 0.789110 Eh
Thermal correction to Energy 0.835325 Eh
Thermal correction to Enthalpy 0.836269 Eh
Thermal correction to Gibbs Free Energy 0.704925 Eh
Sum of electronic and zero-point Energies -2586.707045 Eh
Sum of electronic and thermal Energies -2586.660831 Eh
Sum of electronic and thermal Enthalpies -2586.659887 Eh
Sum of electronic and thermal Free Energies -2586.791231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2437 2.0411 -1.0009 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4590 -295.0235 -293.4213 -7.9561 6.0007 6.9553

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