GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-22-c5 3o-tbubrettphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2257
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2616.21625134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9129 -1.2662 -3.5198 5.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.2466 -310.5815 -326.9739 4.8160 -9.4217 5.4314

JOB |

Energies

Energy Value Units
SCF Done: -2616.21949108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9181 -2.9782 -2.9268 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7037 -309.6872 -331.1675 -5.2379 -4.3804 6.9356

JOB |

Energies

Energy Value Units
SCF Done: -2616.21949108 Eh
Zero-point correction 0.938020 Eh
Thermal correction to Energy 0.998664 Eh
Thermal correction to Enthalpy 0.999609 Eh
Thermal correction to Gibbs Free Energy 0.846210 Eh
Sum of electronic and zero-point Energies -2615.281471 Eh
Sum of electronic and thermal Energies -2615.220827 Eh
Sum of electronic and thermal Enthalpies -2615.219882 Eh
Sum of electronic and thermal Free Energies -2615.373281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9181 -2.9782 -2.9268 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.7035 -309.6869 -331.1673 -5.2381 -4.3805 6.9357

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