GENERAL INFO

Title: /9g-pet3/9g-pet3-05-c2/9g-pet3-05-c2-opt 9g-pet3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2863
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: -1418.53662900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 -4.9924 1.2416 5.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7625 -153.0432 -152.8574 -9.9679 4.6514 -2.7108

JOB |

Energies

Energy Value Units
SCF Done: -1418.53662900 Eh
Zero-point correction 0.391685 Eh
Thermal correction to Energy 0.419480 Eh
Thermal correction to Enthalpy 0.420424 Eh
Thermal correction to Gibbs Free Energy 0.332312 Eh
Sum of electronic and zero-point Energies -1418.144944 Eh
Sum of electronic and thermal Energies -1418.117149 Eh
Sum of electronic and thermal Enthalpies -1418.116205 Eh
Sum of electronic and thermal Free Energies -1418.204317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 -4.9924 1.2416 5.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7623 -153.0431 -152.8574 -9.9680 4.6514 -2.7108

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