GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-opt 3t_tbujohnphos_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5233
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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: -2383.00082472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 0.5415 6.1903 6.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2210 -299.1001 -295.9443 -7.9544 -14.2207 1.8446

JOB |

Energies

Energy Value Units
SCF Done: -2383.00082472 Eh
Zero-point correction 0.802069 Eh
Thermal correction to Energy 0.853747 Eh
Thermal correction to Enthalpy 0.854691 Eh
Thermal correction to Gibbs Free Energy 0.718490 Eh
Sum of electronic and zero-point Energies -2382.198755 Eh
Sum of electronic and thermal Energies -2382.147077 Eh
Sum of electronic and thermal Enthalpies -2382.146133 Eh
Sum of electronic and thermal Free Energies -2382.282334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 0.5415 6.1903 6.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2210 -299.1001 -295.9443 -7.9544 -14.2207 1.8446

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