GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-68-ts-t4ob-t4-4mps/3x-tbubrettphos-68-ts-t4ob-t4-4mps-opt 3x-tbubrettphos-68-ts-t4ob-t4-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.18473635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3997 -2.2616 1.6018 7.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5006 -306.0946 -329.2839 4.0143 9.8262 -5.9258

JOB |

Energies

Energy Value Units
SCF Done: -2616.18473635 Eh
Zero-point correction 0.933060 Eh
Thermal correction to Energy 0.992948 Eh
Thermal correction to Enthalpy 0.993892 Eh
Thermal correction to Gibbs Free Energy 0.842570 Eh
Sum of electronic and zero-point Energies -2615.251676 Eh
Sum of electronic and thermal Energies -2615.191788 Eh
Sum of electronic and thermal Enthalpies -2615.190844 Eh
Sum of electronic and thermal Free Energies -2615.342166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3997 -2.2616 1.6019 7.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.5002 -306.0942 -329.2837 4.0143 9.8263 -5.9257

JOB |

Energies

Energy Value Units
SCF Done: -2616.18672121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2248 -2.3706 0.7539 7.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.0221 -305.0503 -328.6053 4.0604 10.8515 -3.3486

JOB |

Energies

Energy Value Units
SCF Done: -2616.18672121 Eh
Zero-point correction 0.933587 Eh
Thermal correction to Energy 0.993099 Eh
Thermal correction to Enthalpy 0.994044 Eh
Thermal correction to Gibbs Free Energy 0.844730 Eh
Sum of electronic and zero-point Energies -2615.253134 Eh
Sum of electronic and thermal Energies -2615.193622 Eh
Sum of electronic and thermal Enthalpies -2615.192678 Eh
Sum of electronic and thermal Free Energies -2615.341991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2248 -2.3706 0.7539 7.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.0225 -305.0507 -328.6055 4.0602 10.8515 -3.3486

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