GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-opt 3d-pcpt3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4905
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H64O2P2Pd
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: -2520.06214665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 3.7250 -2.6124 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5695 -303.1018 -308.0924 5.9411 1.0965 5.8465

JOB |

Energies

Energy Value Units
SCF Done: -2520.06214665 Eh
Zero-point correction 0.941744 Eh
Thermal correction to Energy 0.992212 Eh
Thermal correction to Enthalpy 0.993156 Eh
Thermal correction to Gibbs Free Energy 0.852572 Eh
Sum of electronic and zero-point Energies -2519.120403 Eh
Sum of electronic and thermal Energies -2519.069935 Eh
Sum of electronic and thermal Enthalpies -2519.068990 Eh
Sum of electronic and thermal Free Energies -2519.209575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 3.7250 -2.6124 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5693 -303.1018 -308.0923 5.9412 1.0965 5.8465

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