GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-43-t3-lig/9f-pcpr3-43-t3-lig-opt 9f-pcpr3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H40O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2049.07654657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5692 6.9870 0.3536 7.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7592 -226.1908 -223.0455 4.2885 3.9669 0.6660

JOB |

Energies

Energy Value Units
SCF Done: -2049.07654657 Eh
Zero-point correction 0.596332 Eh
Thermal correction to Energy 0.635169 Eh
Thermal correction to Enthalpy 0.636113 Eh
Thermal correction to Gibbs Free Energy 0.521300 Eh
Sum of electronic and zero-point Energies -2048.480214 Eh
Sum of electronic and thermal Energies -2048.441378 Eh
Sum of electronic and thermal Enthalpies -2048.440433 Eh
Sum of electronic and thermal Free Energies -2048.555246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5691 6.9870 0.3536 7.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7591 -226.1907 -223.0455 4.2885 3.9669 0.6660

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