GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome19-t3/3t-tbujohnphos-6ome19-t3-opt 3t_tbujohnphos_6ome19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5269
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
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: -1896.75288149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 2.2379 3.5187 4.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2472 -233.3233 -232.8692 -0.5189 -8.7511 -2.8994

JOB |

Energies

Energy Value Units
SCF Done: -1896.75288149 Eh
Zero-point correction 0.610566 Eh
Thermal correction to Energy 0.649691 Eh
Thermal correction to Enthalpy 0.650636 Eh
Thermal correction to Gibbs Free Energy 0.541424 Eh
Sum of electronic and zero-point Energies -1896.142315 Eh
Sum of electronic and thermal Energies -1896.103190 Eh
Sum of electronic and thermal Enthalpies -1896.102246 Eh
Sum of electronic and thermal Free Energies -1896.211457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 2.2379 3.5187 4.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2475 -233.3234 -232.8693 -0.5190 -8.7511 -2.8994

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