GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-opt 3aa-adbrettphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5139
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: -3079.91614426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8919 2.9943 1.5232 5.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.2794 -396.6273 -380.8009 9.7828 -13.3196 3.6607

JOB |

Energies

Energy Value Units
SCF Done: -3079.91876375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4037 1.4355 2.3759 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.0634 -397.8982 -377.3256 -0.1821 -10.1587 1.5641

JOB |

Energies

Energy Value Units
SCF Done: -3079.91876375 Eh
Zero-point correction 1.156200 Eh
Thermal correction to Energy 1.220388 Eh
Thermal correction to Enthalpy 1.221332 Eh
Thermal correction to Gibbs Free Energy 1.061721 Eh
Sum of electronic and zero-point Energies -3078.762564 Eh
Sum of electronic and thermal Energies -3078.698376 Eh
Sum of electronic and thermal Enthalpies -3078.697431 Eh
Sum of electronic and thermal Free Energies -3078.857042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4036 1.4356 2.3759 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.0634 -397.8986 -377.3256 -0.1820 -10.1585 1.5639

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