GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee14-et1/3h-ptbu3-6omee14-et1-opt 3h_ptbu3_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5541
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: -2002.37139155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7749 -1.2554 -2.4191 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5773 -226.2133 -240.7878 11.5764 -1.9061 9.7673

JOB |

Energies

Energy Value Units
SCF Done: -2002.37139155 Eh
Zero-point correction 0.729469 Eh
Thermal correction to Energy 0.774102 Eh
Thermal correction to Enthalpy 0.775047 Eh
Thermal correction to Gibbs Free Energy 0.656677 Eh
Sum of electronic and zero-point Energies -2001.641923 Eh
Sum of electronic and thermal Energies -2001.597289 Eh
Sum of electronic and thermal Enthalpies -2001.596345 Eh
Sum of electronic and thermal Free Energies -2001.714715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7749 -1.2554 -2.4191 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5773 -226.2132 -240.7878 11.5764 -1.9062 9.7673

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