GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee01-ecrxt/3h-ptbu3-6omee01-ecrxt-opt 3h_ptbu3_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5561
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.36825513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6083 3.9608 -2.5074 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3067 -234.4263 -251.5701 -13.5108 -1.3694 2.7921

JOB |

Energies

Energy Value Units
SCF Done: -2002.36825513 Eh
Zero-point correction 0.730257 Eh
Thermal correction to Energy 0.774623 Eh
Thermal correction to Enthalpy 0.775567 Eh
Thermal correction to Gibbs Free Energy 0.657881 Eh
Sum of electronic and zero-point Energies -2001.637998 Eh
Sum of electronic and thermal Energies -2001.593632 Eh
Sum of electronic and thermal Enthalpies -2001.592688 Eh
Sum of electronic and thermal Free Energies -2001.710374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6083 3.9608 -2.5074 6.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3069 -234.4264 -251.5701 -13.5108 -1.3694 2.7921

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