GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-47-oacu-ref 3d-cyjohnphos-47-oacu-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2494
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C56H74O8P2Pd2
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: -3713.38071224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6297 3.5296 3.7630 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.3053 -437.3211 -443.3735 -6.2523 9.9254 1.9473

JOB |

Energies

Energy Value Units
SCF Done: -3713.38071224 Eh
Zero-point correction 1.168833 Eh
Thermal correction to Energy 1.241655 Eh
Thermal correction to Enthalpy 1.242599 Eh
Thermal correction to Gibbs Free Energy 1.056409 Eh
Sum of electronic and zero-point Energies -3712.211880 Eh
Sum of electronic and thermal Energies -3712.139057 Eh
Sum of electronic and thermal Enthalpies -3712.138113 Eh
Sum of electronic and thermal Free Energies -3712.324303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6297 3.5296 3.7630 5.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.3053 -437.3211 -443.3734 -6.2523 9.9254 1.9473

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