GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-60-t3rh 3p-me4tbuxphos-60-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2201
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.20417129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8272 1.7124 0.6663 4.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3802 -325.4214 -321.7967 -8.2887 0.3678 5.6639

JOB |

Energies

Energy Value Units
SCF Done: -2468.20417129 Eh
Zero-point correction 0.957691 Eh
Thermal correction to Energy 1.016862 Eh
Thermal correction to Enthalpy 1.017806 Eh
Thermal correction to Gibbs Free Energy 0.868006 Eh
Sum of electronic and zero-point Energies -2467.246480 Eh
Sum of electronic and thermal Energies -2467.187309 Eh
Sum of electronic and thermal Enthalpies -2467.186365 Eh
Sum of electronic and thermal Free Energies -2467.336166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8272 1.7124 0.6664 4.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3808 -325.4215 -321.7968 -8.2885 0.3678 5.6640

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