GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-05-c2 9b-cptjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/627
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.30620083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 3.9420 -0.8666 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8955 -242.2904 -245.0561 7.2638 -4.7133 4.2349

JOB |

Energies

Energy Value Units
SCF Done: -2034.30620083 Eh
Zero-point correction 0.622511 Eh
Thermal correction to Energy 0.660984 Eh
Thermal correction to Enthalpy 0.661929 Eh
Thermal correction to Gibbs Free Energy 0.551580 Eh
Sum of electronic and zero-point Energies -2033.683689 Eh
Sum of electronic and thermal Energies -2033.645216 Eh
Sum of electronic and thermal Enthalpies -2033.644272 Eh
Sum of electronic and thermal Free Energies -2033.754621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 3.9420 -0.8666 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8951 -242.2903 -245.0561 7.2637 -4.7133 4.2350

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