GENERAL INFO

Title: /3c-pipr3/3c-pipr3-05-c2/3c-pipr3-05-c2-opt 3c-pipr3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.23063798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 -4.9827 -0.0955 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8751 -176.3684 -172.4940 -9.3433 0.2508 -2.4055

JOB |

Energies

Energy Value Units
SCF Done: -1536.23063798 Eh
Zero-point correction 0.474261 Eh
Thermal correction to Energy 0.505990 Eh
Thermal correction to Enthalpy 0.506935 Eh
Thermal correction to Gibbs Free Energy 0.411564 Eh
Sum of electronic and zero-point Energies -1535.756377 Eh
Sum of electronic and thermal Energies -1535.724647 Eh
Sum of electronic and thermal Enthalpies -1535.723703 Eh
Sum of electronic and thermal Free Energies -1535.819074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 -4.9827 -0.0955 5.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8750 -176.3684 -172.4940 -9.3433 0.2507 -2.4055

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