GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee12-etrxt/3h-ptbu3-6omee12-etrxt-opt 3h_ptbu3_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5545
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: -2002.37072372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 -2.6401 -2.2622 4.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5807 -241.9485 -245.3763 4.5561 8.0266 6.7476

JOB |

Energies

Energy Value Units
SCF Done: -2002.37072372 Eh
Zero-point correction 0.729240 Eh
Thermal correction to Energy 0.774104 Eh
Thermal correction to Enthalpy 0.775048 Eh
Thermal correction to Gibbs Free Energy 0.653235 Eh
Sum of electronic and zero-point Energies -2001.641484 Eh
Sum of electronic and thermal Energies -2001.596620 Eh
Sum of electronic and thermal Enthalpies -2001.595676 Eh
Sum of electronic and thermal Free Energies -2001.717489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 -2.6402 -2.2622 4.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5808 -241.9485 -245.3763 4.5561 8.0267 6.7476

Report data Creative Commons License
This HTML file Creative Commons License