GENERAL INFO

Title: /3s-brettphos/3s-brettphos-17-ts-t2-t3/3s-brettphos-17-ts-t2-t3-opt 3s-brettphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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: -2770.77392814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 4.5873 -0.2024 6.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0873 -337.1767 -365.6182 4.3095 -3.9952 3.1231

JOB |

Energies

Energy Value Units
SCF Done: -2770.77392814 Eh
Zero-point correction 1.010657 Eh
Thermal correction to Energy 1.072413 Eh
Thermal correction to Enthalpy 1.073357 Eh
Thermal correction to Gibbs Free Energy 0.914053 Eh
Sum of electronic and zero-point Energies -2769.763271 Eh
Sum of electronic and thermal Energies -2769.701516 Eh
Sum of electronic and thermal Enthalpies -2769.700571 Eh
Sum of electronic and thermal Free Energies -2769.859875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 4.5873 -0.2024 6.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0874 -337.1769 -365.6183 4.3094 -3.9952 3.1231

JOB |

Energies

Energy Value Units
SCF Done: -2770.77407742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5091 4.6325 0.0253 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3348 -336.6811 -365.4515 5.2327 -2.9163 4.0965

JOB |

Energies

Energy Value Units
SCF Done: -2770.77407742 Eh
Zero-point correction 1.010601 Eh
Thermal correction to Energy 1.072387 Eh
Thermal correction to Enthalpy 1.073332 Eh
Thermal correction to Gibbs Free Energy 0.914305 Eh
Sum of electronic and zero-point Energies -2769.763476 Eh
Sum of electronic and thermal Energies -2769.701690 Eh
Sum of electronic and thermal Enthalpies -2769.700746 Eh
Sum of electronic and thermal Free Energies -2769.859773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5090 4.6325 0.0253 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3354 -336.6809 -365.4516 5.2328 -2.9162 4.0964

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