GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-opt 3e_pcy3_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5751
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.04522545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1373 -2.8772 2.5398 4.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7249 -242.6566 -235.9605 1.6909 -6.5183 -3.2287

JOB |

Energies

Energy Value Units
SCF Done: -2000.04522545 Eh
Zero-point correction 0.698641 Eh
Thermal correction to Energy 0.738497 Eh
Thermal correction to Enthalpy 0.739441 Eh
Thermal correction to Gibbs Free Energy 0.625926 Eh
Sum of electronic and zero-point Energies -1999.346584 Eh
Sum of electronic and thermal Energies -1999.306729 Eh
Sum of electronic and thermal Enthalpies -1999.305785 Eh
Sum of electronic and thermal Free Energies -1999.419300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1374 -2.8773 2.5398 4.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7250 -242.6564 -235.9607 1.6908 -6.5182 -3.2287

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