GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-opt 3aa-adbrettphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5113
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H71O4PPd
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: -2827.84770213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6496 5.0819 2.2644 6.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.9314 -367.9486 -380.1316 6.9850 -4.5996 -9.0857

JOB |

Energies

Energy Value Units
SCF Done: -2827.84770213 Eh
Zero-point correction 1.105592 Eh
Thermal correction to Energy 1.164309 Eh
Thermal correction to Enthalpy 1.165253 Eh
Thermal correction to Gibbs Free Energy 1.018107 Eh
Sum of electronic and zero-point Energies -2826.742110 Eh
Sum of electronic and thermal Energies -2826.683393 Eh
Sum of electronic and thermal Enthalpies -2826.682449 Eh
Sum of electronic and thermal Free Energies -2826.829595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6496 5.0819 2.2644 6.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.9314 -367.9486 -380.1316 6.9850 -4.5995 -9.0856

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