GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-64-ts-t3ob-t4ob/3y-me4tbuxphos-64-ts-t3ob-t4ob-opt 3y-me4tbuxphos-64-ts-t3ob-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3331
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.18020644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5364 0.6103 -0.0280 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2508 -316.3946 -328.9982 -4.2803 -0.3217 -9.6115

JOB |

Energies

Energy Value Units
SCF Done: -2468.18020644 Eh
Zero-point correction 0.952501 Eh
Thermal correction to Energy 1.011258 Eh
Thermal correction to Enthalpy 1.012203 Eh
Thermal correction to Gibbs Free Energy 0.862757 Eh
Sum of electronic and zero-point Energies -2467.227706 Eh
Sum of electronic and thermal Energies -2467.168948 Eh
Sum of electronic and thermal Enthalpies -2467.168004 Eh
Sum of electronic and thermal Free Energies -2467.317449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5363 0.6103 -0.0280 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2499 -316.3944 -328.9982 -4.2803 -0.3216 -9.6115

JOB |

Energies

Energy Value Units
SCF Done: -2468.18046939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4779 0.7485 -0.3485 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3284 -318.6306 -326.7797 -4.6825 -2.1806 -10.1304

JOB |

Energies

Energy Value Units
SCF Done: -2468.18046939 Eh
Zero-point correction 0.952867 Eh
Thermal correction to Energy 1.011442 Eh
Thermal correction to Enthalpy 1.012386 Eh
Thermal correction to Gibbs Free Energy 0.863743 Eh
Sum of electronic and zero-point Energies -2467.227602 Eh
Sum of electronic and thermal Energies -2467.169028 Eh
Sum of electronic and thermal Enthalpies -2467.168083 Eh
Sum of electronic and thermal Free Energies -2467.316727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4779 0.7485 -0.3485 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3286 -318.6306 -326.7797 -4.6824 -2.1807 -10.1304

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