GENERAL INFO

Title: 6b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248837
Program: Gaussian 16 EM64L-G16RevA.03
Author: Liu, Lin
Formula: C34H31F3O3P2PdS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3047.36470629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 13.5105 -2.5463 14.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1862 -299.8810 -264.3725 -14.0378 -1.6351 9.2040

JOB |

Energies

Energy Value Units
SCF Done: -3047.36470629 Eh
Zero-point correction 0.574964 Eh
Thermal correction to Energy 0.616909 Eh
Thermal correction to Enthalpy 0.617854 Eh
Thermal correction to Gibbs Free Energy 0.496495 Eh
Sum of electronic and zero-point Energies -3046.789743 Eh
Sum of electronic and thermal Energies -3046.747797 Eh
Sum of electronic and thermal Enthalpies -3046.746853 Eh
Sum of electronic and thermal Free Energies -3046.868212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 13.5105 -2.5463 14.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1860 -299.8807 -264.3725 -14.0378 -1.6352 9.2040

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