GENERAL INFO

Title: 6c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248810
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C33H31BrP2Pd
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: -4657.36240700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -1.9574 -8.4884 8.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9652 -229.7609 -262.9833 1.5420 -3.7590 -6.5650

JOB |

Energies

Energy Value Units
SCF Done: -4657.36240700 Eh
Zero-point correction 0.546834 Eh
Thermal correction to Energy 0.582072 Eh
Thermal correction to Enthalpy 0.583016 Eh
Thermal correction to Gibbs Free Energy 0.474866 Eh
Sum of electronic and zero-point Energies -4656.815573 Eh
Sum of electronic and thermal Energies -4656.780335 Eh
Sum of electronic and thermal Enthalpies -4656.779391 Eh
Sum of electronic and thermal Free Energies -4656.887541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -1.9574 -8.4884 8.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9651 -229.7609 -262.9833 1.5420 -3.7590 -6.5650

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