GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-05-c2 9f-pcpr3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/410
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.55221611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 -5.1346 0.2899 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8650 -169.9361 -167.2257 -7.8247 0.8640 1.1186

JOB |

Energies

Energy Value Units
SCF Done: -1532.55221611 Eh
Zero-point correction 0.409261 Eh
Thermal correction to Energy 0.437960 Eh
Thermal correction to Enthalpy 0.438904 Eh
Thermal correction to Gibbs Free Energy 0.347180 Eh
Sum of electronic and zero-point Energies -1532.142955 Eh
Sum of electronic and thermal Energies -1532.114256 Eh
Sum of electronic and thermal Enthalpies -1532.113312 Eh
Sum of electronic and thermal Free Energies -1532.205036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2754 -5.1346 0.2899 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8649 -169.9361 -167.2257 -7.8247 0.8640 1.1186

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