GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-opt 3aa-adbrettphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5121
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C53H72BO6PPd
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: -3003.58891029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9393 6.3582 2.2133 7.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.3673 -374.2529 -401.8627 7.3286 -2.5122 -11.0374

JOB |

Energies

Energy Value Units
SCF Done: -3003.58908127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 6.4349 2.3793 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.5531 -375.9507 -400.5206 7.2542 -2.9252 -11.4119

JOB |

Energies

Energy Value Units
SCF Done: -3003.58908127 Eh
Zero-point correction 1.129668 Eh
Thermal correction to Energy 1.191955 Eh
Thermal correction to Enthalpy 1.192900 Eh
Thermal correction to Gibbs Free Energy 1.036089 Eh
Sum of electronic and zero-point Energies -3002.459413 Eh
Sum of electronic and thermal Energies -3002.397126 Eh
Sum of electronic and thermal Enthalpies -3002.396182 Eh
Sum of electronic and thermal Free Energies -3002.552993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 6.4349 2.3793 7.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-368.5532 -375.9505 -400.5206 7.2542 -2.9253 -11.4120

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