GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-01-rxt 9d-mejohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/529
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: -1722.79309187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3330 4.6967 -2.7233 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3703 -199.5211 -197.8247 2.8904 -1.0006 6.6251

JOB |

Energies

Energy Value Units
SCF Done: -1722.79309187 Eh
Zero-point correction 0.439083 Eh
Thermal correction to Energy 0.470468 Eh
Thermal correction to Enthalpy 0.471412 Eh
Thermal correction to Gibbs Free Energy 0.376469 Eh
Sum of electronic and zero-point Energies -1722.354009 Eh
Sum of electronic and thermal Energies -1722.322624 Eh
Sum of electronic and thermal Enthalpies -1722.321680 Eh
Sum of electronic and thermal Free Energies -1722.416622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3330 4.6967 -2.7233 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3701 -199.5210 -197.8246 2.8905 -1.0007 6.6250

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