GENERAL INFO

Title: TS2MI_P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493269
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C55H52NO2P2Pd
Calculation type: Geometry optimization Minimum
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: -3138.24710639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8146 0.5024 0.1109 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.9558 -322.8535 -322.6662 9.7933 10.1446 -6.0134

JOB |

Energies

Energy Value Units
SCF Done: -3138.24710639 Eh
Zero-point correction 0.934153 Eh
Thermal correction to Energy 0.989236 Eh
Thermal correction to Enthalpy 0.990180 Eh
Thermal correction to Gibbs Free Energy 0.838835 Eh
Sum of electronic and zero-point Energies -3137.312954 Eh
Sum of electronic and thermal Energies -3137.257870 Eh
Sum of electronic and thermal Enthalpies -3137.256926 Eh
Sum of electronic and thermal Free Energies -3137.408271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8146 0.5024 0.1109 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.9558 -322.8536 -322.6662 9.7933 10.1446 -6.0134

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