GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-11-c4/3l-phdavephos-11-c4-opt 3l-phdavephos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H34NO2PPd
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: -2063.51513073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 -2.8934 -5.8528 6.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4188 -246.8133 -253.5372 7.7650 -5.2526 -7.8410

JOB |

Energies

Energy Value Units
SCF Done: -2063.51513073 Eh
Zero-point correction 0.589879 Eh
Thermal correction to Energy 0.628838 Eh
Thermal correction to Enthalpy 0.629782 Eh
Thermal correction to Gibbs Free Energy 0.519248 Eh
Sum of electronic and zero-point Energies -2062.925252 Eh
Sum of electronic and thermal Energies -2062.886293 Eh
Sum of electronic and thermal Enthalpies -2062.885349 Eh
Sum of electronic and thermal Free Energies -2062.995883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 -2.8934 -5.8527 6.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4187 -246.8130 -253.5370 7.7650 -5.2526 -7.8410

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