GENERAL INFO

Title: /9g-pet3/9g-pet3-03-c1 9g-pet3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/355
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: -1418.49757605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1709 -3.7803 -1.4470 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2591 -162.1769 -152.1009 1.3053 3.5351 -2.7049

JOB |

Energies

Energy Value Units
SCF Done: -1418.49757605 Eh
Zero-point correction 0.390435 Eh
Thermal correction to Energy 0.418442 Eh
Thermal correction to Enthalpy 0.419386 Eh
Thermal correction to Gibbs Free Energy 0.333450 Eh
Sum of electronic and zero-point Energies -1418.107141 Eh
Sum of electronic and thermal Energies -1418.079134 Eh
Sum of electronic and thermal Enthalpies -1418.078190 Eh
Sum of electronic and thermal Free Energies -1418.164126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1709 -3.7803 -1.4470 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2592 -162.1769 -152.1009 1.3053 3.5352 -2.7049

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