GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-opt 3t_tbujohnphos_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5237
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: -2382.98865854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1797 -0.3012 5.9472 5.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5576 -298.3495 -292.1490 -11.5730 -12.3395 3.4318

JOB |

Energies

Energy Value Units
SCF Done: -2382.98865854 Eh
Zero-point correction 0.801969 Eh
Thermal correction to Energy 0.854226 Eh
Thermal correction to Enthalpy 0.855170 Eh
Thermal correction to Gibbs Free Energy 0.717465 Eh
Sum of electronic and zero-point Energies -2382.186689 Eh
Sum of electronic and thermal Energies -2382.134433 Eh
Sum of electronic and thermal Enthalpies -2382.133488 Eh
Sum of electronic and thermal Free Energies -2382.271194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1797 -0.3012 5.9472 5.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.5578 -298.3495 -292.1489 -11.5730 -12.3396 3.4317

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