GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-49-t-ref 3d-cyjohnphos-49-t-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1304
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H33O2PPd
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: -1551.83967751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 4.0551 1.3190 4.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9589 -191.3505 -185.5487 -0.2970 8.2267 6.1634

JOB |

Energies

Energy Value Units
SCF Done: -1551.83967751 Eh
Zero-point correction 0.508717 Eh
Thermal correction to Energy 0.537703 Eh
Thermal correction to Enthalpy 0.538648 Eh
Thermal correction to Gibbs Free Energy 0.449214 Eh
Sum of electronic and zero-point Energies -1551.330960 Eh
Sum of electronic and thermal Energies -1551.301974 Eh
Sum of electronic and thermal Enthalpies -1551.301030 Eh
Sum of electronic and thermal Free Energies -1551.390464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 4.0551 1.3190 4.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9590 -191.3505 -185.5488 -0.2969 8.2267 6.1634

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