GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-opt 3e_pcy3_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5683
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H58BO6PPd
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: -2310.54168533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 -4.1991 0.3626 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0223 -268.7931 -291.2642 -5.5942 -10.5269 13.8889

JOB |

Energies

Energy Value Units
SCF Done: -2310.54168533 Eh
Zero-point correction 0.865214 Eh
Thermal correction to Energy 0.915157 Eh
Thermal correction to Enthalpy 0.916101 Eh
Thermal correction to Gibbs Free Energy 0.779008 Eh
Sum of electronic and zero-point Energies -2309.676471 Eh
Sum of electronic and thermal Energies -2309.626528 Eh
Sum of electronic and thermal Enthalpies -2309.625584 Eh
Sum of electronic and thermal Free Energies -2309.762678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 -4.1991 0.3626 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0221 -268.7931 -291.2642 -5.5941 -10.5268 13.8889

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