GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-05-c2 9d-mejohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/521
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: -1722.84108021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4686 4.8536 2.5991 5.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7270 -197.8346 -193.8790 3.3536 -2.0958 -1.8058

JOB |

Energies

Energy Value Units
SCF Done: -1722.84108021 Eh
Zero-point correction 0.439656 Eh
Thermal correction to Energy 0.471050 Eh
Thermal correction to Enthalpy 0.471994 Eh
Thermal correction to Gibbs Free Energy 0.376546 Eh
Sum of electronic and zero-point Energies -1722.401424 Eh
Sum of electronic and thermal Energies -1722.370030 Eh
Sum of electronic and thermal Enthalpies -1722.369086 Eh
Sum of electronic and thermal Free Energies -1722.464534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4687 4.8537 2.5992 5.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7265 -197.8344 -193.8789 3.3537 -2.0959 -1.8058

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