GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-06-c2-h2o/3f-pcy2tbu-06-c2-h2o-opt 3f-pcy2tbu-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.78937192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3889 4.7690 -1.7092 5.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7422 -229.5893 -227.5340 2.4467 1.4833 1.8278

JOB |

Energies

Energy Value Units
SCF Done: -1884.78937566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 4.7766 -1.7095 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7281 -229.5737 -227.4705 2.4880 1.5666 1.7808

JOB |

Energies

Energy Value Units
SCF Done: -1884.78937566 Eh
Zero-point correction 0.655443 Eh
Thermal correction to Energy 0.694622 Eh
Thermal correction to Enthalpy 0.695566 Eh
Thermal correction to Gibbs Free Energy 0.585363 Eh
Sum of electronic and zero-point Energies -1884.133933 Eh
Sum of electronic and thermal Energies -1884.094754 Eh
Sum of electronic and thermal Enthalpies -1884.093810 Eh
Sum of electronic and thermal Free Energies -1884.204012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 4.7766 -1.7095 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7280 -229.5737 -227.4705 2.4880 1.5664 1.7808

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