GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-opt 3t-tbujohnphos-49-t-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H29O2PPd
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: -1397.27316083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2997 -2.4218 -3.8262 4.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0524 -172.5963 -164.8537 4.4524 -3.4902 3.0709

JOB |

Energies

Energy Value Units
SCF Done: -1397.27316083 Eh
Zero-point correction 0.434024 Eh
Thermal correction to Energy 0.461685 Eh
Thermal correction to Enthalpy 0.462629 Eh
Thermal correction to Gibbs Free Energy 0.379555 Eh
Sum of electronic and zero-point Energies -1396.839137 Eh
Sum of electronic and thermal Energies -1396.811476 Eh
Sum of electronic and thermal Enthalpies -1396.810532 Eh
Sum of electronic and thermal Free Energies -1396.893606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 -2.4218 -3.8262 4.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0523 -172.5962 -164.8537 4.4524 -3.4902 3.0709

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