GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-18-t3-boh3 9f-pcpr3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/384
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: -1608.83308112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 1.4968 3.4772 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5828 -182.9298 -168.7578 2.1608 0.8429 -2.5974

JOB |

Energies

Energy Value Units
SCF Done: -1608.83308112 Eh
Zero-point correction 0.433387 Eh
Thermal correction to Energy 0.464867 Eh
Thermal correction to Enthalpy 0.465811 Eh
Thermal correction to Gibbs Free Energy 0.369289 Eh
Sum of electronic and zero-point Energies -1608.399694 Eh
Sum of electronic and thermal Energies -1608.368214 Eh
Sum of electronic and thermal Enthalpies -1608.367270 Eh
Sum of electronic and thermal Free Energies -1608.463792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 1.4968 3.4773 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5827 -182.9298 -168.7579 2.1609 0.8429 -2.5974

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