GENERAL INFO

Title: /3r-xphos/3r-xphos-24-t5/3r-xphos-24-t5-opt 3r-xphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3945
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.15394037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0022 1.4266 0.2943 3.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.9925 -327.3558 -330.0500 -6.2230 -2.4473 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -2542.15487719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9596 1.4254 0.6827 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6005 -327.9654 -329.6199 -6.2524 -4.3465 -3.9029

JOB |

Energies

Energy Value Units
SCF Done: -2542.15487719 Eh
Zero-point correction 0.948197 Eh
Thermal correction to Energy 1.004556 Eh
Thermal correction to Enthalpy 1.005501 Eh
Thermal correction to Gibbs Free Energy 0.858698 Eh
Sum of electronic and zero-point Energies -2541.206680 Eh
Sum of electronic and thermal Energies -2541.150321 Eh
Sum of electronic and thermal Enthalpies -2541.149377 Eh
Sum of electronic and thermal Free Energies -2541.296179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9596 1.4254 0.6827 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.6004 -327.9652 -329.6197 -6.2523 -4.3466 -3.9030

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