GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-03-c1/3y-me4tbuxphos-03-c1-opt 3y-me4tbuxphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3401
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: -2468.16654938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7949 -6.8476 3.0024 8.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3589 -317.6616 -322.4910 10.2610 -1.6685 7.8797

JOB |

Energies

Energy Value Units
SCF Done: -2468.16654938 Eh
Zero-point correction 0.956295 Eh
Thermal correction to Energy 1.015245 Eh
Thermal correction to Enthalpy 1.016189 Eh
Thermal correction to Gibbs Free Energy 0.867868 Eh
Sum of electronic and zero-point Energies -2467.210254 Eh
Sum of electronic and thermal Energies -2467.151305 Eh
Sum of electronic and thermal Enthalpies -2467.150360 Eh
Sum of electronic and thermal Free Energies -2467.298681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7950 -6.8476 3.0024 8.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3590 -317.6617 -322.4910 10.2610 -1.6686 7.8796

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