GENERAL INFO

Title: /3c-pipr3/3c-pipr3-15-t2/3c-pipr3-15-t2-opt 3c-pipr3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.19472746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 1.9593 -2.2963 4.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8556 -171.4740 -179.5933 -1.4955 1.0665 -1.4106

JOB |

Energies

Energy Value Units
SCF Done: -1536.19472746 Eh
Zero-point correction 0.473161 Eh
Thermal correction to Energy 0.505601 Eh
Thermal correction to Enthalpy 0.506545 Eh
Thermal correction to Gibbs Free Energy 0.408933 Eh
Sum of electronic and zero-point Energies -1535.721567 Eh
Sum of electronic and thermal Energies -1535.689127 Eh
Sum of electronic and thermal Enthalpies -1535.688183 Eh
Sum of electronic and thermal Free Energies -1535.785794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 1.9593 -2.2963 4.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8557 -171.4740 -179.5933 -1.4955 1.0665 -1.4106

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