GENERAL INFO

Title: /3b-potol3/3b-potol3-22-c5/3b-potol3-22-c5-opt 3b-potol3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5043
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: -2068.97435407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8521 2.8576 4.5689 5.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4436 -235.8373 -248.0683 3.3668 -1.0914 -10.8168

JOB |

Energies

Energy Value Units
SCF Done: -2068.97637341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 3.0027 4.7066 5.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6429 -236.7685 -243.8511 2.2334 -2.3398 -10.3912

JOB |

Energies

Energy Value Units
SCF Done: -2068.97637341 Eh
Zero-point correction 0.570376 Eh
Thermal correction to Energy 0.611589 Eh
Thermal correction to Enthalpy 0.612533 Eh
Thermal correction to Gibbs Free Energy 0.496267 Eh
Sum of electronic and zero-point Energies -2068.405998 Eh
Sum of electronic and thermal Energies -2068.364784 Eh
Sum of electronic and thermal Enthalpies -2068.363840 Eh
Sum of electronic and thermal Free Energies -2068.480106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 3.0027 4.7066 5.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6426 -236.7684 -243.8510 2.2334 -2.3399 -10.3911

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