GENERAL INFO

Title: /3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-opt 3a-pph3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H41BO4P2Pd
Calculation type: Geometry optimization TS
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: -2909.65405113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 3.2618 -2.2003 4.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6604 -330.6238 -314.1256 -2.2098 0.1760 4.3701

JOB |

Energies

Energy Value Units
SCF Done: -2909.65405113 Eh
Zero-point correction 0.732070 Eh
Thermal correction to Energy 0.783633 Eh
Thermal correction to Enthalpy 0.784577 Eh
Thermal correction to Gibbs Free Energy 0.641805 Eh
Sum of electronic and zero-point Energies -2908.921981 Eh
Sum of electronic and thermal Energies -2908.870418 Eh
Sum of electronic and thermal Enthalpies -2908.869474 Eh
Sum of electronic and thermal Free Energies -2909.012246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4940 3.2618 -2.2003 4.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6608 -330.6239 -314.1258 -2.2098 0.1759 4.3703

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