GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome19-t3/3h-ptbu3-6ome19-t3-opt 3h_ptbu3_6ome19_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5567
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39O3PPd
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: -1592.43623431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 0.5415 4.4453 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3644 -191.7552 -193.6374 -9.3292 -5.9062 0.6552

JOB |

Energies

Energy Value Units
SCF Done: -1592.43623431 Eh
Zero-point correction 0.562052 Eh
Thermal correction to Energy 0.597329 Eh
Thermal correction to Enthalpy 0.598273 Eh
Thermal correction to Gibbs Free Energy 0.498666 Eh
Sum of electronic and zero-point Energies -1591.874182 Eh
Sum of electronic and thermal Energies -1591.838905 Eh
Sum of electronic and thermal Enthalpies -1591.837961 Eh
Sum of electronic and thermal Free Energies -1591.937568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 0.5415 4.4453 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3648 -191.7552 -193.6374 -9.3291 -5.9061 0.6552

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