GENERAL INFO

Title: /9g-pet3/9g-pet3-01-rxt 9g-pet3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/359
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: -1418.49575336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 -2.7003 2.5768 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8630 -153.1467 -152.8925 0.1127 6.3327 -3.6759

JOB |

Energies

Energy Value Units
SCF Done: -1418.49575336 Eh
Zero-point correction 0.390926 Eh
Thermal correction to Energy 0.418969 Eh
Thermal correction to Enthalpy 0.419913 Eh
Thermal correction to Gibbs Free Energy 0.331481 Eh
Sum of electronic and zero-point Energies -1418.104827 Eh
Sum of electronic and thermal Energies -1418.076785 Eh
Sum of electronic and thermal Enthalpies -1418.075841 Eh
Sum of electronic and thermal Free Energies -1418.164272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 -2.7003 2.5767 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8628 -153.1467 -152.8924 0.1127 6.3328 -3.6759

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