GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-19-t3 3d-cyjohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1339
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H41O2PPd
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: -1937.00690427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 3.0415 1.1633 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9900 -236.0159 -252.9516 -2.2378 2.1437 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -1937.00690427 Eh
Zero-point correction 0.654214 Eh
Thermal correction to Energy 0.692027 Eh
Thermal correction to Enthalpy 0.692971 Eh
Thermal correction to Gibbs Free Energy 0.583621 Eh
Sum of electronic and zero-point Energies -1936.352690 Eh
Sum of electronic and thermal Energies -1936.314878 Eh
Sum of electronic and thermal Enthalpies -1936.313933 Eh
Sum of electronic and thermal Free Energies -1936.423284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 3.0415 1.1633 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9896 -236.0160 -252.9516 -2.2377 2.1437 0.2601

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