GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-06-c2-h2o 9f-pcpr3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/408
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H28BO5PPd
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: -1608.85798217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 4.7321 -0.2526 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9390 -175.4100 -178.7232 -4.8321 -2.8094 -1.7604

JOB |

Energies

Energy Value Units
SCF Done: -1608.85798502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 4.7349 -0.2474 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9667 -175.3532 -178.7865 -4.7794 -2.8451 -1.7352

JOB |

Energies

Energy Value Units
SCF Done: -1608.85798502 Eh
Zero-point correction 0.433965 Eh
Thermal correction to Energy 0.465238 Eh
Thermal correction to Enthalpy 0.466182 Eh
Thermal correction to Gibbs Free Energy 0.370621 Eh
Sum of electronic and zero-point Energies -1608.424020 Eh
Sum of electronic and thermal Energies -1608.392747 Eh
Sum of electronic and thermal Enthalpies -1608.391803 Eh
Sum of electronic and thermal Free Energies -1608.487364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8554 4.7349 -0.2474 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9671 -175.3532 -178.7865 -4.7794 -2.8451 -1.7352

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