GENERAL INFO

Title: /3p-sphos/3p-sphos-02-ts-rxt-c1/3p-sphos-02-ts-rxt-c1-opt 3p-sphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4097
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2341.36305338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9539 -3.7853 2.5188 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5191 -288.1245 -275.4933 9.5102 -6.7377 1.4990

JOB |

Energies

Energy Value Units
SCF Done: -2341.36305338 Eh
Zero-point correction 0.741875 Eh
Thermal correction to Energy 0.786788 Eh
Thermal correction to Enthalpy 0.787732 Eh
Thermal correction to Gibbs Free Energy 0.666246 Eh
Sum of electronic and zero-point Energies -2340.621179 Eh
Sum of electronic and thermal Energies -2340.576265 Eh
Sum of electronic and thermal Enthalpies -2340.575321 Eh
Sum of electronic and thermal Free Energies -2340.696807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9538 -3.7853 2.5189 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5189 -288.1245 -275.4934 9.5102 -6.7376 1.4990

JOB |

Energies

Energy Value Units
SCF Done: -2341.36311658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7547 -3.9075 2.5441 5.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.9777 -288.3668 -276.0022 9.4133 -6.4295 1.7310

JOB |

Energies

Energy Value Units
SCF Done: -2341.36311658 Eh
Zero-point correction 0.741972 Eh
Thermal correction to Energy 0.786847 Eh
Thermal correction to Enthalpy 0.787791 Eh
Thermal correction to Gibbs Free Energy 0.666417 Eh
Sum of electronic and zero-point Energies -2340.621144 Eh
Sum of electronic and thermal Energies -2340.576270 Eh
Sum of electronic and thermal Enthalpies -2340.575325 Eh
Sum of electronic and thermal Free Energies -2340.696699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7547 -3.9075 2.5441 5.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.9777 -288.3668 -276.0022 9.4133 -6.4294 1.7310

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