GENERAL INFO

Title: /3a-pph3/3a-pph3-11-c4/3a-pph3-11-c4-opt 3a-pph3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5197
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H25O2PPd
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: -1699.18862140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6472 -1.2153 3.4854 5.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7578 -207.0210 -192.0580 3.3412 -11.3326 -0.9858

JOB |

Energies

Energy Value Units
SCF Done: -1699.18862140 Eh
Zero-point correction 0.440510 Eh
Thermal correction to Energy 0.470463 Eh
Thermal correction to Enthalpy 0.471408 Eh
Thermal correction to Gibbs Free Energy 0.379197 Eh
Sum of electronic and zero-point Energies -1698.748112 Eh
Sum of electronic and thermal Energies -1698.718158 Eh
Sum of electronic and thermal Enthalpies -1698.717214 Eh
Sum of electronic and thermal Free Energies -1698.809424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6472 -1.2153 3.4854 5.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7579 -207.0209 -192.0581 3.3412 -11.3327 -0.9859

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