GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-39-t2-lig 9d-mejohnphos-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2112
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H41BO4P2Pd
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: -2605.39558813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 2.4580 -3.7626 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6728 -281.7398 -290.9191 -0.1364 2.7271 6.0136

JOB |

Energies

Energy Value Units
SCF Done: -2605.39596387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 2.1650 -3.7090 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7979 -283.4307 -290.3203 -0.5690 2.0518 6.6926

JOB |

Energies

Energy Value Units
SCF Done: -2605.39596387 Eh
Zero-point correction 0.679960 Eh
Thermal correction to Energy 0.728299 Eh
Thermal correction to Enthalpy 0.729243 Eh
Thermal correction to Gibbs Free Energy 0.594616 Eh
Sum of electronic and zero-point Energies -2604.716004 Eh
Sum of electronic and thermal Energies -2604.667665 Eh
Sum of electronic and thermal Enthalpies -2604.666721 Eh
Sum of electronic and thermal Free Energies -2604.801348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 2.1650 -3.7090 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7980 -283.4308 -290.3202 -0.5692 2.0516 6.6926

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