GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-03-c1 3d-cyjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1370
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.73739546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4366 1.6209 -4.9693 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1722 -253.7966 -256.6357 0.4313 14.5491 0.6459

JOB |

Energies

Energy Value Units
SCF Done: -2112.73739546 Eh
Zero-point correction 0.678214 Eh
Thermal correction to Energy 0.718938 Eh
Thermal correction to Enthalpy 0.719883 Eh
Thermal correction to Gibbs Free Energy 0.607209 Eh
Sum of electronic and zero-point Energies -2112.059181 Eh
Sum of electronic and thermal Energies -2112.018457 Eh
Sum of electronic and thermal Enthalpies -2112.017513 Eh
Sum of electronic and thermal Free Energies -2112.130186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4367 1.6209 -4.9693 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1724 -253.7968 -256.6359 0.4313 14.5490 0.6459

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