GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-opt 3h_ptbu3_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5535
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.67975783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4558 -5.5587 0.6572 5.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8140 -241.9636 -254.2264 3.8319 -11.5768 10.5062

JOB |

Energies

Energy Value Units
SCF Done: -2078.67975783 Eh
Zero-point correction 0.753456 Eh
Thermal correction to Energy 0.801515 Eh
Thermal correction to Enthalpy 0.802459 Eh
Thermal correction to Gibbs Free Energy 0.673780 Eh
Sum of electronic and zero-point Energies -2077.926302 Eh
Sum of electronic and thermal Energies -2077.878243 Eh
Sum of electronic and thermal Enthalpies -2077.877299 Eh
Sum of electronic and thermal Free Energies -2078.005978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4558 -5.5587 0.6572 5.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8140 -241.9636 -254.2263 3.8319 -11.5769 10.5062

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