GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-opt 3aa-adbrettphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5145
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: -3003.55315277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4572 -7.6159 2.0197 8.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.4345 -403.0282 -371.7986 16.2328 4.2525 -14.4021

JOB |

Energies

Energy Value Units
SCF Done: -3003.55315277 Eh
Zero-point correction 1.128463 Eh
Thermal correction to Energy 1.191145 Eh
Thermal correction to Enthalpy 1.192089 Eh
Thermal correction to Gibbs Free Energy 1.036161 Eh
Sum of electronic and zero-point Energies -3002.424689 Eh
Sum of electronic and thermal Energies -3002.362008 Eh
Sum of electronic and thermal Enthalpies -3002.361064 Eh
Sum of electronic and thermal Free Energies -3002.516992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4572 -7.6159 2.0197 8.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.4347 -403.0283 -371.7988 16.2329 4.2525 -14.4020

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