GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-opt 3aa-adbrettphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5119
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: -3079.87844284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1562 4.9499 -0.6492 5.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.0860 -392.7319 -388.9874 8.8067 -12.5154 10.1537

JOB |

Energies

Energy Value Units
SCF Done: -3079.87844284 Eh
Zero-point correction 1.153319 Eh
Thermal correction to Energy 1.218819 Eh
Thermal correction to Enthalpy 1.219763 Eh
Thermal correction to Gibbs Free Energy 1.054335 Eh
Sum of electronic and zero-point Energies -3078.725124 Eh
Sum of electronic and thermal Energies -3078.659624 Eh
Sum of electronic and thermal Enthalpies -3078.658680 Eh
Sum of electronic and thermal Free Energies -3078.824108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1562 4.9499 -0.6492 5.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.0861 -392.7320 -388.9875 8.8069 -12.5153 10.1537

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