GENERAL INFO

Title: /2d-potol3/2d-potol3-24-t5 2d-potol3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2607
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H34BO5PPd
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: -2068.93063305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0832 2.7311 -0.9074 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0413 -243.5791 -234.4885 -3.1239 3.0741 3.0005

JOB |

Energies

Energy Value Units
SCF Done: -2068.93223828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0932 3.6124 -0.6735 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9650 -244.4913 -233.5531 -6.4367 3.3681 2.2874

JOB |

Energies

Energy Value Units
SCF Done: -2068.93223828 Eh
Zero-point correction 0.568344 Eh
Thermal correction to Energy 0.609606 Eh
Thermal correction to Enthalpy 0.610550 Eh
Thermal correction to Gibbs Free Energy 0.492820 Eh
Sum of electronic and zero-point Energies -2068.363895 Eh
Sum of electronic and thermal Energies -2068.322633 Eh
Sum of electronic and thermal Enthalpies -2068.321688 Eh
Sum of electronic and thermal Free Energies -2068.439418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0932 3.6124 -0.6735 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9655 -244.4912 -233.5529 -6.4365 3.3681 2.2874

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