GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-57-koh-ref/3h-ptbu3-57-koh-ref-opt 3h-ptbu3-57-koh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4593
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H30O3PPdK
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: -1768.37598801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8397 -4.8731 -1.1541 6.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3533 -147.8138 -143.0779 -18.1591 -4.8707 -2.3421

JOB |

Energies

Energy Value Units
SCF Done: -1768.37598801 Eh
Zero-point correction 0.399605 Eh
Thermal correction to Energy 0.427066 Eh
Thermal correction to Enthalpy 0.428010 Eh
Thermal correction to Gibbs Free Energy 0.345298 Eh
Sum of electronic and zero-point Energies -1767.976383 Eh
Sum of electronic and thermal Energies -1767.948922 Eh
Sum of electronic and thermal Enthalpies -1767.947978 Eh
Sum of electronic and thermal Free Energies -1768.030690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8397 -4.8731 -1.1541 6.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3533 -147.8138 -143.0779 -18.1591 -4.8707 -2.3421

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