GENERAL INFO

Title: /3j-brettphos/3j-brettphos-11-c4 3j-brettphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2379
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H63O4PPd
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: -2518.73204185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5148 1.3934 3.3200 3.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.2849 -309.9255 -332.9483 6.1835 -13.2027 -4.7594

JOB |

Energies

Energy Value Units
SCF Done: -2518.73204185 Eh
Zero-point correction 0.962594 Eh
Thermal correction to Energy 1.018397 Eh
Thermal correction to Enthalpy 1.019341 Eh
Thermal correction to Gibbs Free Energy 0.874851 Eh
Sum of electronic and zero-point Energies -2517.769447 Eh
Sum of electronic and thermal Energies -2517.713645 Eh
Sum of electronic and thermal Enthalpies -2517.712701 Eh
Sum of electronic and thermal Free Energies -2517.857191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 1.3934 3.3200 3.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.2849 -309.9253 -332.9482 6.1836 -13.2027 -4.7595

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