GENERAL INFO

Title: /3c-pipr3/3c-pipr3-22-c5/3c-pipr3-22-c5-opt 3c-pipr3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4989
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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: -1612.52886489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5136 4.6169 1.9883 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7297 -180.5460 -185.0192 -0.5914 -4.3663 -5.5439

JOB |

Energies

Energy Value Units
SCF Done: -1612.52928653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4048 4.6312 2.1074 5.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5021 -179.2641 -185.1085 -0.0485 -5.5717 -5.6258

JOB |

Energies

Energy Value Units
SCF Done: -1612.52928653 Eh
Zero-point correction 0.498527 Eh
Thermal correction to Energy 0.533553 Eh
Thermal correction to Enthalpy 0.534497 Eh
Thermal correction to Gibbs Free Energy 0.433179 Eh
Sum of electronic and zero-point Energies -1612.030759 Eh
Sum of electronic and thermal Energies -1611.995734 Eh
Sum of electronic and thermal Enthalpies -1611.994790 Eh
Sum of electronic and thermal Free Energies -1612.096108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4048 4.6312 2.1074 5.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5023 -179.2641 -185.1084 -0.0484 -5.5716 -5.6258

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