GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-19-t3 9f-pcpr3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/382
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H25O2PPd
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: -1356.76936966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2833 -3.3183 2.3194 4.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4044 -158.3076 -153.4811 -0.8391 2.7676 -0.5932

JOB |

Energies

Energy Value Units
SCF Done: -1356.76936966 Eh
Zero-point correction 0.383952 Eh
Thermal correction to Energy 0.410007 Eh
Thermal correction to Enthalpy 0.410951 Eh
Thermal correction to Gibbs Free Energy 0.326445 Eh
Sum of electronic and zero-point Energies -1356.385418 Eh
Sum of electronic and thermal Energies -1356.359362 Eh
Sum of electronic and thermal Enthalpies -1356.358418 Eh
Sum of electronic and thermal Free Energies -1356.442925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2833 -3.3183 2.3194 4.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4041 -158.3076 -153.4811 -0.8391 2.7677 -0.5932

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