GENERAL INFO

Title: /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-opt 3c-pipr3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4973
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H52O2P2Pd
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: -2056.43891068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1341 4.2965 -1.4963 4.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5383 -238.6552 -235.0002 0.0473 3.2162 3.8343

JOB |

Energies

Energy Value Units
SCF Done: -2056.43891068 Eh
Zero-point correction 0.725188 Eh
Thermal correction to Energy 0.770566 Eh
Thermal correction to Enthalpy 0.771510 Eh
Thermal correction to Gibbs Free Energy 0.647660 Eh
Sum of electronic and zero-point Energies -2055.713723 Eh
Sum of electronic and thermal Energies -2055.668345 Eh
Sum of electronic and thermal Enthalpies -2055.667401 Eh
Sum of electronic and thermal Free Energies -2055.791251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1341 4.2965 -1.4963 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5384 -238.6552 -235.0002 0.0473 3.2162 3.8344

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