GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-08-c3-boh3 9f-pcpr3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/404
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: -1608.86026712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 3.6736 -1.6453 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6630 -173.3100 -177.8723 -3.0193 7.1706 -1.0202

JOB |

Energies

Energy Value Units
SCF Done: -1608.86026712 Eh
Zero-point correction 0.434108 Eh
Thermal correction to Energy 0.464795 Eh
Thermal correction to Enthalpy 0.465739 Eh
Thermal correction to Gibbs Free Energy 0.371943 Eh
Sum of electronic and zero-point Energies -1608.426159 Eh
Sum of electronic and thermal Energies -1608.395473 Eh
Sum of electronic and thermal Enthalpies -1608.394528 Eh
Sum of electronic and thermal Free Energies -1608.488324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 3.6736 -1.6453 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6633 -173.3101 -177.8724 -3.0192 7.1706 -1.0203

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