GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-opt 3h_ptbu3_6cne19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5605
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.45867241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5894 2.0955 -4.4718 8.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0724 -249.5438 -256.6229 -22.8319 0.5882 -4.7180

JOB |

Energies

Energy Value Units
SCF Done: -2056.45867241 Eh
Zero-point correction 0.721475 Eh
Thermal correction to Energy 0.767807 Eh
Thermal correction to Enthalpy 0.768751 Eh
Thermal correction to Gibbs Free Energy 0.644741 Eh
Sum of electronic and zero-point Energies -2055.737198 Eh
Sum of electronic and thermal Energies -2055.690866 Eh
Sum of electronic and thermal Enthalpies -2055.689922 Eh
Sum of electronic and thermal Free Energies -2055.813932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5894 2.0955 -4.4719 8.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0729 -249.5438 -256.6230 -22.8320 0.5882 -4.7180

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