GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-11-c4 9f-pcpr3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/398
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: -1356.77699449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7081 -4.3155 0.0383 5.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6660 -158.5099 -150.2312 3.4446 2.9076 4.2643

JOB |

Energies

Energy Value Units
SCF Done: -1356.77699449 Eh
Zero-point correction 0.384701 Eh
Thermal correction to Energy 0.409689 Eh
Thermal correction to Enthalpy 0.410633 Eh
Thermal correction to Gibbs Free Energy 0.330506 Eh
Sum of electronic and zero-point Energies -1356.392293 Eh
Sum of electronic and thermal Energies -1356.367306 Eh
Sum of electronic and thermal Enthalpies -1356.366361 Eh
Sum of electronic and thermal Free Energies -1356.446489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7080 -4.3155 0.0383 5.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6660 -158.5099 -150.2312 3.4445 2.9075 4.2643

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