GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-opt 3h_ptbu3_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5537
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: -2002.37067306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6146 5.3920 0.2323 5.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2369 -253.0298 -240.3438 1.5336 14.6582 0.0415

JOB |

Energies

Energy Value Units
SCF Done: -2002.37067306 Eh
Zero-point correction 0.729319 Eh
Thermal correction to Energy 0.774825 Eh
Thermal correction to Enthalpy 0.775769 Eh
Thermal correction to Gibbs Free Energy 0.653517 Eh
Sum of electronic and zero-point Energies -2001.641354 Eh
Sum of electronic and thermal Energies -2001.595848 Eh
Sum of electronic and thermal Enthalpies -2001.594904 Eh
Sum of electronic and thermal Free Energies -2001.717156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6146 5.3920 0.2323 5.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2368 -253.0298 -240.3439 1.5336 14.6582 0.0415

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