GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-19-t3/3g-ptbu2cy-19-t3-opt 3g-ptbu2cy-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4683
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H39O2PPd
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: -1555.41055868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -2.6146 1.9078 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1978 -186.7563 -195.4894 0.5285 -0.0871 1.5882

JOB |

Energies

Energy Value Units
SCF Done: -1555.41372104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 -2.6885 1.6130 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1124 -192.9689 -191.5790 1.4482 0.3187 -0.0525

JOB |

Energies

Energy Value Units
SCF Done: -1555.41372104 Eh
Zero-point correction 0.567369 Eh
Thermal correction to Energy 0.600931 Eh
Thermal correction to Enthalpy 0.601875 Eh
Thermal correction to Gibbs Free Energy 0.504429 Eh
Sum of electronic and zero-point Energies -1554.846352 Eh
Sum of electronic and thermal Energies -1554.812790 Eh
Sum of electronic and thermal Enthalpies -1554.811846 Eh
Sum of electronic and thermal Free Energies -1554.909292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2307 -2.6885 1.6130 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1124 -192.9689 -191.5790 1.4482 0.3187 -0.0525

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