GENERAL INFO

Title: /9h-pme3/9h-pme3-01-rxt 9h-pme3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/299
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H20BO4PPd
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: -1300.79403512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8887 2.9000 -2.5647 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5126 -135.9958 -133.3718 -5.9557 -2.5360 -7.8134

JOB |

Energies

Energy Value Units
SCF Done: -1300.79826215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7890 3.7154 -3.7522 5.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8696 -129.3631 -127.0714 0.2312 -6.5454 -9.6067

JOB |

Energies

Energy Value Units
SCF Done: -1300.79826215 Eh
Zero-point correction 0.307244 Eh
Thermal correction to Energy 0.331024 Eh
Thermal correction to Enthalpy 0.331968 Eh
Thermal correction to Gibbs Free Energy 0.252252 Eh
Sum of electronic and zero-point Energies -1300.491018 Eh
Sum of electronic and thermal Energies -1300.467239 Eh
Sum of electronic and thermal Enthalpies -1300.466294 Eh
Sum of electronic and thermal Free Energies -1300.546010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7890 3.7155 -3.7522 5.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8695 -129.3631 -127.0714 0.2312 -6.5454 -9.6067

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