GENERAL INFO

Title: /2e-pipr3/2e-pipr3-08-c3-boh3 2e-pipr3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1973
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: -1612.54084032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 3.2997 0.6082 3.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5152 -178.4402 -178.3495 -5.8982 4.2125 -0.0470

JOB |

Energies

Energy Value Units
SCF Done: -1612.54085382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2380 3.2522 0.6105 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6688 -178.1959 -178.2982 -5.6697 4.2792 -0.0580

JOB |

Energies

Energy Value Units
SCF Done: -1612.54085382 Eh
Zero-point correction 0.498984 Eh
Thermal correction to Energy 0.532905 Eh
Thermal correction to Enthalpy 0.533849 Eh
Thermal correction to Gibbs Free Energy 0.434958 Eh
Sum of electronic and zero-point Energies -1612.041870 Eh
Sum of electronic and thermal Energies -1612.007949 Eh
Sum of electronic and thermal Enthalpies -1612.007005 Eh
Sum of electronic and thermal Free Energies -1612.105896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2380 3.2522 0.6105 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6692 -178.1959 -178.2982 -5.6697 4.2792 -0.0580

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