GENERAL INFO

Title: /3c-pipr3/3c-pipr3-24-t5/3c-pipr3-24-t5-opt 3c-pipr3-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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: -1612.48579598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1532 -0.4483 -0.8832 3.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4885 -186.1584 -180.5222 0.7245 -2.6140 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1612.48667719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2531 -0.6944 -0.6976 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5955 -186.0264 -181.4653 2.5625 -3.7652 1.6506

JOB |

Energies

Energy Value Units
SCF Done: -1612.48667720 Eh
Zero-point correction 0.496945 Eh
Thermal correction to Energy 0.531695 Eh
Thermal correction to Enthalpy 0.532639 Eh
Thermal correction to Gibbs Free Energy 0.431112 Eh
Sum of electronic and zero-point Energies -1611.989733 Eh
Sum of electronic and thermal Energies -1611.954982 Eh
Sum of electronic and thermal Enthalpies -1611.954038 Eh
Sum of electronic and thermal Free Energies -1612.055566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2531 -0.6944 -0.6976 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5954 -186.0264 -181.4653 2.5625 -3.7652 1.6506

Report data Creative Commons License
This HTML file Creative Commons License