GENERAL INFO

Title: /3c-pipr3/3c-pipr3-18-t3-boh3/3c-pipr3-18-t3-boh3-opt 3c-pipr3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4997
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: -1612.50859635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 -1.4188 -3.3322 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9989 -177.7796 -181.4933 0.9441 0.4337 -1.7325

JOB |

Energies

Energy Value Units
SCF Done: -1612.50859635 Eh
Zero-point correction 0.497504 Eh
Thermal correction to Energy 0.532544 Eh
Thermal correction to Enthalpy 0.533488 Eh
Thermal correction to Gibbs Free Energy 0.429530 Eh
Sum of electronic and zero-point Energies -1612.011093 Eh
Sum of electronic and thermal Energies -1611.976053 Eh
Sum of electronic and thermal Enthalpies -1611.975108 Eh
Sum of electronic and thermal Free Energies -1612.079066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 -1.4188 -3.3322 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9983 -177.7796 -181.4933 0.9441 0.4336 -1.7326

Report data Creative Commons License
This HTML file Creative Commons License