GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-22-c5/3y-me4tbuxphos-22-c5-opt 3y-me4tbuxphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.51411016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4682 -1.9516 -0.5928 4.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8220 -321.5522 -328.0146 -2.4919 0.3603 4.4538

JOB |

Energies

Energy Value Units
SCF Done: -2544.51639871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9187 -1.4744 -1.1222 6.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.0278 -318.3457 -331.6845 0.0980 -2.6498 4.4239

JOB |

Energies

Energy Value Units
SCF Done: -2544.51639871 Eh
Zero-point correction 0.983597 Eh
Thermal correction to Energy 1.044734 Eh
Thermal correction to Enthalpy 1.045678 Eh
Thermal correction to Gibbs Free Energy 0.891795 Eh
Sum of electronic and zero-point Energies -2543.532802 Eh
Sum of electronic and thermal Energies -2543.471665 Eh
Sum of electronic and thermal Enthalpies -2543.470721 Eh
Sum of electronic and thermal Free Energies -2543.624604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9187 -1.4744 -1.1222 6.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.0275 -318.3451 -331.6844 0.0982 -2.6497 4.4237

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