GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-opt 3t_tbujohnphos_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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: -2360.76621868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8340 -1.2596 6.0878 8.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.8042 -299.5174 -289.4521 15.3350 -17.3430 2.6030

JOB |

Energies

Energy Value Units
SCF Done: -2360.76621868 Eh
Zero-point correction 0.769499 Eh
Thermal correction to Energy 0.820356 Eh
Thermal correction to Enthalpy 0.821300 Eh
Thermal correction to Gibbs Free Energy 0.686584 Eh
Sum of electronic and zero-point Energies -2359.996719 Eh
Sum of electronic and thermal Energies -2359.945863 Eh
Sum of electronic and thermal Enthalpies -2359.944918 Eh
Sum of electronic and thermal Free Energies -2360.079635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8340 -1.2596 6.0879 8.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.8040 -299.5175 -289.4521 15.3349 -17.3430 2.6031

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