GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-99-lig/3y-me4tbuxphos-99-lig-opt 3y-me4tbuxphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H53P
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: -1627.95631123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4690 0.9460 -0.3641 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8480 -218.6848 -221.0848 -3.3271 1.0492 1.2368

JOB |

Energies

Energy Value Units
SCF Done: -1627.95631123 Eh
Zero-point correction 0.757728 Eh
Thermal correction to Energy 0.800005 Eh
Thermal correction to Enthalpy 0.800949 Eh
Thermal correction to Gibbs Free Energy 0.686723 Eh
Sum of electronic and zero-point Energies -1627.198583 Eh
Sum of electronic and thermal Energies -1627.156307 Eh
Sum of electronic and thermal Enthalpies -1627.155362 Eh
Sum of electronic and thermal Free Energies -1627.269589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4690 0.9460 -0.3640 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8480 -218.6848 -221.0847 -3.3270 1.0492 1.2368

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