GENERAL INFO

Title: R4-PdL2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248807
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C33H31ClP2Pd
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: -2546.10644536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0621 3.0994 -2.3686 4.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0328 -239.5383 -244.4319 6.7301 -1.7574 5.0532

JOB |

Energies

Energy Value Units
SCF Done: -2546.10644536 Eh
Zero-point correction 0.545959 Eh
Thermal correction to Energy 0.581061 Eh
Thermal correction to Enthalpy 0.582005 Eh
Thermal correction to Gibbs Free Energy 0.474146 Eh
Sum of electronic and zero-point Energies -2545.560487 Eh
Sum of electronic and thermal Energies -2545.525384 Eh
Sum of electronic and thermal Enthalpies -2545.524440 Eh
Sum of electronic and thermal Free Energies -2545.632299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0621 3.0994 -2.3686 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0330 -239.5383 -244.4320 6.7300 -1.7575 5.0531

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