GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-15-t2 9d-mejohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/501
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.80250105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5323 1.6618 -2.0647 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9850 -187.2600 -198.3199 -6.4344 -0.5524 1.2304

JOB |

Energies

Energy Value Units
SCF Done: -1722.80250105 Eh
Zero-point correction 0.437984 Eh
Thermal correction to Energy 0.470520 Eh
Thermal correction to Enthalpy 0.471465 Eh
Thermal correction to Gibbs Free Energy 0.371430 Eh
Sum of electronic and zero-point Energies -1722.364517 Eh
Sum of electronic and thermal Energies -1722.331981 Eh
Sum of electronic and thermal Enthalpies -1722.331036 Eh
Sum of electronic and thermal Free Energies -1722.431071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5323 1.6618 -2.0647 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9853 -187.2601 -198.3200 -6.4345 -0.5523 1.2304

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