GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-opt 3aa-adbrettphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H61O2P
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: -2163.33687920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -1.7134 2.9046 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8684 -283.3163 -279.0216 -1.4756 -4.3515 -9.5876

JOB |

Energies

Energy Value Units
SCF Done: -2163.33687920 Eh
Zero-point correction 0.930422 Eh
Thermal correction to Energy 0.975897 Eh
Thermal correction to Enthalpy 0.976841 Eh
Thermal correction to Gibbs Free Energy 0.853787 Eh
Sum of electronic and zero-point Energies -2162.406458 Eh
Sum of electronic and thermal Energies -2162.360983 Eh
Sum of electronic and thermal Enthalpies -2162.360038 Eh
Sum of electronic and thermal Free Energies -2162.483092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -1.7134 2.9046 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8686 -283.3163 -279.0217 -1.4757 -4.3514 -9.5876

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