GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-21-t4/3w-tbuxphos-21-t4-opt 3w-tbuxphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3615
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.53903663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 0.4092 -0.5958 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9097 -278.4010 -287.0054 -2.2057 0.5436 -6.2401

JOB |

Energies

Energy Value Units
SCF Done: -2135.54219971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9280 0.1860 -0.7085 1.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0685 -275.6850 -287.8559 -2.4773 1.4113 -6.3023

JOB |

Energies

Energy Value Units
SCF Done: -2135.54219971 Eh
Zero-point correction 0.824818 Eh
Thermal correction to Energy 0.874348 Eh
Thermal correction to Enthalpy 0.875293 Eh
Thermal correction to Gibbs Free Energy 0.745658 Eh
Sum of electronic and zero-point Energies -2134.717382 Eh
Sum of electronic and thermal Energies -2134.667851 Eh
Sum of electronic and thermal Enthalpies -2134.666907 Eh
Sum of electronic and thermal Free Energies -2134.796542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9279 0.1859 -0.7086 1.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0688 -275.6850 -287.8560 -2.4772 1.4112 -6.3024

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