GENERAL INFO

Title: /3s-brettphos/3s-brettphos-15-t2/3s-brettphos-15-t2-opt 3s-brettphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3897
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.47880843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3951 2.8760 3.3653 6.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2314 -343.0818 -326.8057 -1.6485 3.8891 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -2694.47880843 Eh
Zero-point correction 0.985940 Eh
Thermal correction to Energy 1.046011 Eh
Thermal correction to Enthalpy 1.046955 Eh
Thermal correction to Gibbs Free Energy 0.890006 Eh
Sum of electronic and zero-point Energies -2693.492868 Eh
Sum of electronic and thermal Energies -2693.432798 Eh
Sum of electronic and thermal Enthalpies -2693.431854 Eh
Sum of electronic and thermal Free Energies -2693.588802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3952 2.8760 3.3652 6.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.2317 -343.0820 -326.8062 -1.6484 3.8890 0.5392

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