GENERAL INFO

Title: /3c-pipr3/3c-pipr3-16-t2-h2o/3c-pipr3-16-t2-h2o-opt 3c-pipr3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5001
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: -1612.50636317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 -2.1770 0.6828 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2012 -181.4725 -191.1621 4.8235 -1.3051 5.4821

JOB |

Energies

Energy Value Units
SCF Done: -1612.50636317 Eh
Zero-point correction 0.497808 Eh
Thermal correction to Energy 0.532642 Eh
Thermal correction to Enthalpy 0.533587 Eh
Thermal correction to Gibbs Free Energy 0.431357 Eh
Sum of electronic and zero-point Energies -1612.008556 Eh
Sum of electronic and thermal Energies -1611.973721 Eh
Sum of electronic and thermal Enthalpies -1611.972777 Eh
Sum of electronic and thermal Free Energies -1612.075006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 -2.1770 0.6828 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2008 -181.4725 -191.1621 4.8236 -1.3051 5.4821

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