GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-opt 3h_ptbu3_6omee19_et3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5531
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.69436070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 1.3865 -3.9782 4.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6335 -254.4356 -261.3524 -6.8738 -4.0195 -5.9108

JOB |

Energies

Energy Value Units
SCF Done: -2078.69436070 Eh
Zero-point correction 0.754138 Eh
Thermal correction to Energy 0.801251 Eh
Thermal correction to Enthalpy 0.802195 Eh
Thermal correction to Gibbs Free Energy 0.676773 Eh
Sum of electronic and zero-point Energies -2077.940222 Eh
Sum of electronic and thermal Energies -2077.893110 Eh
Sum of electronic and thermal Enthalpies -2077.892165 Eh
Sum of electronic and thermal Free Energies -2078.017588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 1.3866 -3.9782 4.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6335 -254.4357 -261.3525 -6.8739 -4.0195 -5.9108

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