GENERAL INFO

Title: /3r-adbrettphos/3r-adbrettphos-05-c2 3r-adbrettphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2162
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: -3003.61233618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0505 -0.4844 2.4024 5.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.0538 -390.3754 -375.4884 7.7563 3.5982 9.6741

JOB |

Energies

Energy Value Units
SCF Done: -3003.61233618 Eh
Zero-point correction 1.130646 Eh
Thermal correction to Energy 1.192692 Eh
Thermal correction to Enthalpy 1.193636 Eh
Thermal correction to Gibbs Free Energy 1.038383 Eh
Sum of electronic and zero-point Energies -3002.481691 Eh
Sum of electronic and thermal Energies -3002.419644 Eh
Sum of electronic and thermal Enthalpies -3002.418700 Eh
Sum of electronic and thermal Free Energies -3002.573953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0505 -0.4844 2.4024 5.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.0538 -390.3750 -375.4883 7.7564 3.5979 9.6741

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