GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig 9b-cptjohnphos-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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: -3052.58029855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7952 4.9010 -1.0704 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.5108 -379.3072 -370.0597 -3.5909 -0.3835 6.8366

JOB |

Energies

Energy Value Units
SCF Done: -3052.58029855 Eh
Zero-point correction 1.021549 Eh
Thermal correction to Energy 1.080993 Eh
Thermal correction to Enthalpy 1.081937 Eh
Thermal correction to Gibbs Free Energy 0.923264 Eh
Sum of electronic and zero-point Energies -3051.558749 Eh
Sum of electronic and thermal Energies -3051.499305 Eh
Sum of electronic and thermal Enthalpies -3051.498361 Eh
Sum of electronic and thermal Free Energies -3051.657034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7952 4.9010 -1.0704 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.5111 -379.3073 -370.0598 -3.5908 -0.3836 6.8366

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