GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-opt 3m-cyjohnphos-50-cl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C48H64O2P2Pd
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: -2824.41632042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8443 -3.8716 -5.3417 6.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5847 -344.0043 -356.6071 3.5805 6.3650 -13.7521

JOB |

Energies

Energy Value Units
SCF Done: -2824.41632042 Eh
Zero-point correction 0.992866 Eh
Thermal correction to Energy 1.046447 Eh
Thermal correction to Enthalpy 1.047391 Eh
Thermal correction to Gibbs Free Energy 0.907107 Eh
Sum of electronic and zero-point Energies -2823.423455 Eh
Sum of electronic and thermal Energies -2823.369874 Eh
Sum of electronic and thermal Enthalpies -2823.368930 Eh
Sum of electronic and thermal Free Energies -2823.509213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8443 -3.8716 -5.3417 6.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5847 -344.0043 -356.6071 3.5804 6.3651 -13.7521

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