GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-16-t2-h2o/3f-pcy2tbu-16-t2-h2o-opt 3f-pcy2tbu-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4743
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: -1884.75778558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5349 2.0765 1.5774 3.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2973 -224.7377 -227.2094 -1.6917 -4.0670 -7.1204

JOB |

Energies

Energy Value Units
SCF Done: -1884.75778558 Eh
Zero-point correction 0.654028 Eh
Thermal correction to Energy 0.693546 Eh
Thermal correction to Enthalpy 0.694490 Eh
Thermal correction to Gibbs Free Energy 0.582826 Eh
Sum of electronic and zero-point Energies -1884.103757 Eh
Sum of electronic and thermal Energies -1884.064240 Eh
Sum of electronic and thermal Enthalpies -1884.063296 Eh
Sum of electronic and thermal Free Energies -1884.174960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5350 2.0765 1.5774 3.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2974 -224.7377 -227.2094 -1.6917 -4.0669 -7.1204

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