GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-opt 3aa-adbrettphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
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: -3079.91933908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 0.9654 2.3570 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.4035 -405.0592 -374.6072 -2.8334 -5.1108 -5.2225

JOB |

Energies

Energy Value Units
SCF Done: -3079.91933908 Eh
Zero-point correction 1.155332 Eh
Thermal correction to Energy 1.219513 Eh
Thermal correction to Enthalpy 1.220458 Eh
Thermal correction to Gibbs Free Energy 1.061514 Eh
Sum of electronic and zero-point Energies -3078.764007 Eh
Sum of electronic and thermal Energies -3078.699826 Eh
Sum of electronic and thermal Enthalpies -3078.698882 Eh
Sum of electronic and thermal Free Energies -3078.857825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 0.9654 2.3569 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.4038 -405.0592 -374.6074 -2.8334 -5.1109 -5.2223

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