GENERAL INFO

Title: /3r-xphos/3r-xphos-21-t4/3r-xphos-21-t4-opt 3r-xphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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: -2290.11334687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0471 -0.5897 0.4773 1.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5781 -304.2609 -306.7218 0.2999 0.8499 -6.5639

JOB |

Energies

Energy Value Units
SCF Done: -2290.11767035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 0.6764 -0.1656 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2185 -298.4733 -309.5215 0.6737 3.2708 -5.6409

JOB |

Energies

Energy Value Units
SCF Done: -2290.11767035 Eh
Zero-point correction 0.899436 Eh
Thermal correction to Energy 0.950212 Eh
Thermal correction to Enthalpy 0.951156 Eh
Thermal correction to Gibbs Free Energy 0.814612 Eh
Sum of electronic and zero-point Energies -2289.218234 Eh
Sum of electronic and thermal Energies -2289.167458 Eh
Sum of electronic and thermal Enthalpies -2289.166514 Eh
Sum of electronic and thermal Free Energies -2289.303058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 0.6765 -0.1656 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2184 -298.4733 -309.5215 0.6737 3.2708 -5.6409

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