GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-19-t3 9a-cbujohnphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/651
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
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: -1780.00105510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1689 2.9016 1.4213 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0598 -216.6239 -217.5158 -5.2682 5.0796 -0.3539

JOB |

Energies

Energy Value Units
SCF Done: -1780.00105510 Eh
Zero-point correction 0.538801 Eh
Thermal correction to Energy 0.572915 Eh
Thermal correction to Enthalpy 0.573859 Eh
Thermal correction to Gibbs Free Energy 0.471930 Eh
Sum of electronic and zero-point Energies -1779.462254 Eh
Sum of electronic and thermal Energies -1779.428140 Eh
Sum of electronic and thermal Enthalpies -1779.427196 Eh
Sum of electronic and thermal Free Energies -1779.529126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1689 2.9016 1.4214 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0593 -216.6240 -217.5158 -5.2681 5.0793 -0.3539

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