GENERAL INFO

Title: /3s-brettphos/3s-brettphos-99-lig/3s-brettphos-99-lig-opt 3s-brettphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3863
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H53O2P
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: -1854.23313595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5984 -0.0686 -3.3972 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8166 -244.6480 -227.2164 0.0542 -3.8793 1.2248

JOB |

Energies

Energy Value Units
SCF Done: -1854.23313595 Eh
Zero-point correction 0.788465 Eh
Thermal correction to Energy 0.830802 Eh
Thermal correction to Enthalpy 0.831746 Eh
Thermal correction to Gibbs Free Energy 0.712775 Eh
Sum of electronic and zero-point Energies -1853.444671 Eh
Sum of electronic and thermal Energies -1853.402334 Eh
Sum of electronic and thermal Enthalpies -1853.401390 Eh
Sum of electronic and thermal Free Energies -1853.520361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5984 -0.0686 -3.3973 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8166 -244.6480 -227.2165 0.0543 -3.8792 1.2248

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