GENERAL INFO

Title: /3r-xphos/3r-xphos-03-c1/3r-xphos-03-c1-opt 3r-xphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3987
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.83322093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3196 3.5453 -4.2945 5.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6299 -331.0888 -314.8077 -10.7256 10.2660 7.0585

JOB |

Energies

Energy Value Units
SCF Done: -2465.83322093 Eh
Zero-point correction 0.924305 Eh
Thermal correction to Energy 0.977735 Eh
Thermal correction to Enthalpy 0.978679 Eh
Thermal correction to Gibbs Free Energy 0.840690 Eh
Sum of electronic and zero-point Energies -2464.908916 Eh
Sum of electronic and thermal Energies -2464.855486 Eh
Sum of electronic and thermal Enthalpies -2464.854542 Eh
Sum of electronic and thermal Free Energies -2464.992531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3196 3.5453 -4.2945 5.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6304 -331.0891 -314.8079 -10.7259 10.2660 7.0586

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