GENERAL INFO

Title: /3j-brettphos/3j-brettphos-09-c3 3j-brettphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2381
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: -2518.75974066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1526 3.3179 -3.7888 7.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2035 -314.7153 -329.2160 4.2379 -10.3249 3.0354

JOB |

Energies

Energy Value Units
SCF Done: -2518.75974066 Eh
Zero-point correction 0.962711 Eh
Thermal correction to Energy 1.018478 Eh
Thermal correction to Enthalpy 1.019422 Eh
Thermal correction to Gibbs Free Energy 0.874239 Eh
Sum of electronic and zero-point Energies -2517.797029 Eh
Sum of electronic and thermal Energies -2517.741263 Eh
Sum of electronic and thermal Enthalpies -2517.740319 Eh
Sum of electronic and thermal Free Energies -2517.885502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1525 3.3179 -3.7888 7.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2032 -314.7153 -329.2159 4.2380 -10.3249 3.0353

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