GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-opt 3g-ptbu2cy-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4691
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.16283676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6248 3.3824 -1.0873 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0279 -204.4352 -209.8089 -0.6591 -1.1964 2.1746

JOB |

Energies

Energy Value Units
SCF Done: -1731.16283676 Eh
Zero-point correction 0.591790 Eh
Thermal correction to Energy 0.628675 Eh
Thermal correction to Enthalpy 0.629619 Eh
Thermal correction to Gibbs Free Energy 0.523199 Eh
Sum of electronic and zero-point Energies -1730.571047 Eh
Sum of electronic and thermal Energies -1730.534162 Eh
Sum of electronic and thermal Enthalpies -1730.533218 Eh
Sum of electronic and thermal Free Energies -1730.639638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6248 3.3824 -1.0873 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0278 -204.4351 -209.8089 -0.6590 -1.1964 2.1746

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