GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-opt 3aa-adbrettphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5129
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: -2827.81705674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 4.0841 -2.8905 5.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.1147 -357.7501 -383.0788 1.6405 -11.9009 15.8560

JOB |

Energies

Energy Value Units
SCF Done: -2827.81705674 Eh
Zero-point correction 1.104451 Eh
Thermal correction to Energy 1.163965 Eh
Thermal correction to Enthalpy 1.164909 Eh
Thermal correction to Gibbs Free Energy 1.014050 Eh
Sum of electronic and zero-point Energies -2826.712606 Eh
Sum of electronic and thermal Energies -2826.653092 Eh
Sum of electronic and thermal Enthalpies -2826.652148 Eh
Sum of electronic and thermal Free Energies -2826.803006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 4.0841 -2.8905 5.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.1146 -357.7501 -383.0789 1.6404 -11.9009 15.8559

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