GENERAL INFO

Title: /2e-pipr3/2e-pipr3-06-c2-h2o 2e-pipr3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1977
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: -1612.53798732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 -5.0593 -0.8543 5.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9205 -182.0978 -185.6166 -4.7262 -0.3149 -1.9776

JOB |

Energies

Energy Value Units
SCF Done: -1612.53798732 Eh
Zero-point correction 0.498857 Eh
Thermal correction to Energy 0.533300 Eh
Thermal correction to Enthalpy 0.534244 Eh
Thermal correction to Gibbs Free Energy 0.433948 Eh
Sum of electronic and zero-point Energies -1612.039130 Eh
Sum of electronic and thermal Energies -1612.004687 Eh
Sum of electronic and thermal Enthalpies -1612.003743 Eh
Sum of electronic and thermal Free Energies -1612.104039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 -5.0593 -0.8543 5.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9205 -182.0978 -185.6166 -4.7262 -0.3149 -1.9777

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