GENERAL INFO

Title: /3c-pipr3/3c-pipr3-01-rxt/3c-pipr3-01-rxt-opt 3c-pipr3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5031
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: -1536.19042303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1605 -3.5736 1.8170 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0274 -173.3276 -170.5220 -2.2974 3.0256 -0.8714

JOB |

Energies

Energy Value Units
SCF Done: -1536.19042303 Eh
Zero-point correction 0.473400 Eh
Thermal correction to Energy 0.505293 Eh
Thermal correction to Enthalpy 0.506238 Eh
Thermal correction to Gibbs Free Energy 0.411230 Eh
Sum of electronic and zero-point Energies -1535.717023 Eh
Sum of electronic and thermal Energies -1535.685130 Eh
Sum of electronic and thermal Enthalpies -1535.684185 Eh
Sum of electronic and thermal Free Energies -1535.779193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1605 -3.5736 1.8171 4.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0273 -173.3275 -170.5220 -2.2974 3.0256 -0.8713

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