GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-55-tw-ref/3t-tbujohnphos-55-tw-ref-opt 3t-tbujohnphos-55-tw-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3777
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: -1473.59334860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0617 3.3776 0.0280 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9628 -169.7585 -180.9661 5.2418 3.0209 -2.4546

JOB |

Energies

Energy Value Units
SCF Done: -1473.59334860 Eh
Zero-point correction 0.458823 Eh
Thermal correction to Energy 0.488387 Eh
Thermal correction to Enthalpy 0.489331 Eh
Thermal correction to Gibbs Free Energy 0.402823 Eh
Sum of electronic and zero-point Energies -1473.134526 Eh
Sum of electronic and thermal Energies -1473.104962 Eh
Sum of electronic and thermal Enthalpies -1473.104018 Eh
Sum of electronic and thermal Free Energies -1473.190526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0616 3.3776 0.0280 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9630 -169.7584 -180.9661 5.2418 3.0209 -2.4545

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