GENERAL INFO

Title: 6d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248805
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: -2546.14386913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 6.3654 -7.4681 9.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7608 -235.8343 -249.0491 -3.9314 0.6679 18.0425

JOB |

Energies

Energy Value Units
SCF Done: -2546.14386913 Eh
Zero-point correction 0.547114 Eh
Thermal correction to Energy 0.582147 Eh
Thermal correction to Enthalpy 0.583091 Eh
Thermal correction to Gibbs Free Energy 0.476937 Eh
Sum of electronic and zero-point Energies -2545.596756 Eh
Sum of electronic and thermal Energies -2545.561723 Eh
Sum of electronic and thermal Enthalpies -2545.560778 Eh
Sum of electronic and thermal Free Energies -2545.666933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 6.3654 -7.4681 9.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7609 -235.8347 -249.0492 -3.9314 0.6680 18.0425

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