GENERAL INFO

Title: /9g-pet3/9g-pet3-13-t1/9g-pet3-13-t1-opt 9g-pet3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2847
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26BO4PPd
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: -1418.49142164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 2.2444 0.4397 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9431 -167.7463 -152.6556 -2.9226 -0.7815 -2.4876

JOB |

Energies

Energy Value Units
SCF Done: -1418.49142164 Eh
Zero-point correction 0.390183 Eh
Thermal correction to Energy 0.418460 Eh
Thermal correction to Enthalpy 0.419404 Eh
Thermal correction to Gibbs Free Energy 0.331944 Eh
Sum of electronic and zero-point Energies -1418.101238 Eh
Sum of electronic and thermal Energies -1418.072962 Eh
Sum of electronic and thermal Enthalpies -1418.072018 Eh
Sum of electronic and thermal Free Energies -1418.159478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 2.2444 0.4397 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9432 -167.7463 -152.6556 -2.9225 -0.7814 -2.4876

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