GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-opt 3t-tbujohnphos-54-cw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3779
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H31O3PPd
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: -1473.59334983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 -3.3616 -0.2601 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6652 -170.8387 -180.2044 -5.0233 -0.2982 4.5824

JOB |

Energies

Energy Value Units
SCF Done: -1473.59334983 Eh
Zero-point correction 0.458809 Eh
Thermal correction to Energy 0.488387 Eh
Thermal correction to Enthalpy 0.489331 Eh
Thermal correction to Gibbs Free Energy 0.402726 Eh
Sum of electronic and zero-point Energies -1473.134541 Eh
Sum of electronic and thermal Energies -1473.104963 Eh
Sum of electronic and thermal Enthalpies -1473.104019 Eh
Sum of electronic and thermal Free Energies -1473.190624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 -3.3616 -0.2602 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6652 -170.8388 -180.2044 -5.0234 -0.2982 4.5823

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