GENERAL INFO

Title: /9h-pme3/9h-pme3-41-p1-boh3 9h-pme3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/253
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H29BO4P2Pd
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: -1761.46417222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -5.8873 3.5979 7.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8495 -168.2390 -178.4274 5.5575 -12.9257 -0.2300

JOB |

Energies

Energy Value Units
SCF Done: -1761.46417222 Eh
Zero-point correction 0.419421 Eh
Thermal correction to Energy 0.451091 Eh
Thermal correction to Enthalpy 0.452035 Eh
Thermal correction to Gibbs Free Energy 0.356618 Eh
Sum of electronic and zero-point Energies -1761.044751 Eh
Sum of electronic and thermal Energies -1761.013081 Eh
Sum of electronic and thermal Enthalpies -1761.012137 Eh
Sum of electronic and thermal Free Energies -1761.107554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3214 -5.8873 3.5979 7.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8493 -168.2390 -178.4274 5.5575 -12.9256 -0.2300

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