GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-70-t4ob-2h2o/3y-me4tbuxphos-70-t4ob-2h2o-opt 3y-me4tbuxphos-70-t4ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.81707287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 -1.8999 -0.5649 4.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9478 -325.3040 -335.8507 -2.2632 1.9783 -3.0381

JOB |

Energies

Energy Value Units
SCF Done: -2620.81707287 Eh
Zero-point correction 1.007481 Eh
Thermal correction to Energy 1.071200 Eh
Thermal correction to Enthalpy 1.072144 Eh
Thermal correction to Gibbs Free Energy 0.913535 Eh
Sum of electronic and zero-point Energies -2619.809592 Eh
Sum of electronic and thermal Energies -2619.745873 Eh
Sum of electronic and thermal Enthalpies -2619.744929 Eh
Sum of electronic and thermal Free Energies -2619.903537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 -1.8999 -0.5649 4.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9479 -325.3041 -335.8507 -2.2632 1.9783 -3.0381

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