GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-60-ts-t2-t3ob/3y-me4tbuxphos-60-ts-t2-t3ob-opt 3y-me4tbuxphos-60-ts-t2-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3339
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.79593420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4682 0.8085 1.0337 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1886 -326.8892 -345.6414 5.7215 1.9110 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -2620.79593420 Eh
Zero-point correction 1.000019 Eh
Thermal correction to Energy 1.062418 Eh
Thermal correction to Enthalpy 1.063362 Eh
Thermal correction to Gibbs Free Energy 0.907343 Eh
Sum of electronic and zero-point Energies -2619.795915 Eh
Sum of electronic and thermal Energies -2619.733516 Eh
Sum of electronic and thermal Enthalpies -2619.732572 Eh
Sum of electronic and thermal Free Energies -2619.888591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4682 0.8085 1.0337 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1883 -326.8891 -345.6413 5.7215 1.9111 -0.0492

JOB |

Energies

Energy Value Units
SCF Done: -2620.79883423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4355 0.2054 0.9880 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5490 -325.9619 -345.0157 5.4045 -0.8707 0.1166

JOB |

Energies

Energy Value Units
SCF Done: -2620.79883423 Eh
Zero-point correction 1.000811 Eh
Thermal correction to Energy 1.062751 Eh
Thermal correction to Enthalpy 1.063695 Eh
Thermal correction to Gibbs Free Energy 0.908919 Eh
Sum of electronic and zero-point Energies -2619.798024 Eh
Sum of electronic and thermal Energies -2619.736083 Eh
Sum of electronic and thermal Enthalpies -2619.735139 Eh
Sum of electronic and thermal Free Energies -2619.889916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4355 0.2054 0.9880 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.5485 -325.9618 -345.0157 5.4046 -0.8706 0.1165

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