GENERAL INFO

Title: /9h-pme3/9h-pme3-18-t3-boh3 9h-pme3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/265
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H22BO5PPd
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: -1377.12106436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 -4.8746 0.2890 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6585 -142.2998 -153.4359 -10.7119 7.6512 5.9472

JOB |

Energies

Energy Value Units
SCF Done: -1377.12106436 Eh
Zero-point correction 0.332173 Eh
Thermal correction to Energy 0.358796 Eh
Thermal correction to Enthalpy 0.359740 Eh
Thermal correction to Gibbs Free Energy 0.274193 Eh
Sum of electronic and zero-point Energies -1376.788891 Eh
Sum of electronic and thermal Energies -1376.762269 Eh
Sum of electronic and thermal Enthalpies -1376.761324 Eh
Sum of electronic and thermal Free Energies -1376.846872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 -4.8746 0.2889 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6587 -142.2998 -153.4359 -10.7119 7.6512 5.9472

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