GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-opt 3w-tbuxphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3619
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: -2135.54493013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8325 2.8676 1.8554 4.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4896 -286.8454 -280.2001 -7.6342 -1.7822 -3.7719

JOB |

Energies

Energy Value Units
SCF Done: -2135.54555207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7498 2.8797 1.8556 4.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5561 -287.4238 -280.0593 -8.4054 -2.0368 -3.8925

JOB |

Energies

Energy Value Units
SCF Done: -2135.54555207 Eh
Zero-point correction 0.825382 Eh
Thermal correction to Energy 0.874679 Eh
Thermal correction to Enthalpy 0.875624 Eh
Thermal correction to Gibbs Free Energy 0.747713 Eh
Sum of electronic and zero-point Energies -2134.720170 Eh
Sum of electronic and thermal Energies -2134.670873 Eh
Sum of electronic and thermal Enthalpies -2134.669928 Eh
Sum of electronic and thermal Free Energies -2134.797839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7498 2.8797 1.8556 4.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.5565 -287.4239 -280.0592 -8.4053 -2.0368 -3.8926

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