GENERAL INFO

Title: IM2.5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493250
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: -3138.24710655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8149 0.5027 -0.1105 5.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.9460 -322.8370 -322.6808 -9.7918 10.1538 6.0222

JOB |

Energies

Energy Value Units
SCF Done: -3138.24710655 Eh
Zero-point correction 0.934148 Eh
Thermal correction to Energy 0.989236 Eh
Thermal correction to Enthalpy 0.990180 Eh
Thermal correction to Gibbs Free Energy 0.837918 Eh
Sum of electronic and zero-point Energies -3137.312958 Eh
Sum of electronic and thermal Energies -3137.257871 Eh
Sum of electronic and thermal Enthalpies -3137.256927 Eh
Sum of electronic and thermal Free Energies -3137.409189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8149 0.5027 -0.1105 5.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.9461 -322.8371 -322.6808 -9.7917 10.1538 6.0222

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