GENERAL INFO

Title: TS2MI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493268
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C55H52NO2P2Pd
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3138.18293239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8407 -0.7588 0.6299 5.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.0924 -316.3460 -328.8148 -0.4219 13.5330 -5.6831

JOB |

Energies

Energy Value Units
SCF Done: -3138.18293239 Eh
Zero-point correction 0.931815 Eh
Thermal correction to Energy 0.986698 Eh
Thermal correction to Enthalpy 0.987642 Eh
Thermal correction to Gibbs Free Energy 0.839071 Eh
Sum of electronic and zero-point Energies -3137.251117 Eh
Sum of electronic and thermal Energies -3137.196234 Eh
Sum of electronic and thermal Enthalpies -3137.195290 Eh
Sum of electronic and thermal Free Energies -3137.343862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8407 -0.7589 0.6299 5.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.0923 -316.3458 -328.8147 -0.4220 13.5330 -5.6831

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