GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-opt 3aa-adbrettphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5097
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: -3003.58967422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2706 -8.0454 1.6398 10.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.4046 -383.8031 -387.2868 -2.7465 12.4668 -5.7144

JOB |

Energies

Energy Value Units
SCF Done: -3003.58967422 Eh
Zero-point correction 1.129374 Eh
Thermal correction to Energy 1.191378 Eh
Thermal correction to Enthalpy 1.192322 Eh
Thermal correction to Gibbs Free Energy 1.037282 Eh
Sum of electronic and zero-point Energies -3002.460300 Eh
Sum of electronic and thermal Energies -3002.398296 Eh
Sum of electronic and thermal Enthalpies -3002.397352 Eh
Sum of electronic and thermal Free Energies -3002.552392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2706 -8.0453 1.6397 10.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.4045 -383.8032 -387.2868 -2.7464 12.4669 -5.7144

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