GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-opt 3l-phdavephos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4337
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2315.54805449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 2.3827 0.4135 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3559 -271.7047 -270.7523 0.1389 0.1595 -2.9533

JOB |

Energies

Energy Value Units
SCF Done: -2315.54805449 Eh
Zero-point correction 0.637029 Eh
Thermal correction to Energy 0.682257 Eh
Thermal correction to Enthalpy 0.683201 Eh
Thermal correction to Gibbs Free Energy 0.556963 Eh
Sum of electronic and zero-point Energies -2314.911026 Eh
Sum of electronic and thermal Energies -2314.865798 Eh
Sum of electronic and thermal Enthalpies -2314.864853 Eh
Sum of electronic and thermal Free Energies -2314.991092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 2.3827 0.4136 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3558 -271.7045 -270.7521 0.1389 0.1594 -2.9533

JOB |

Energies

Energy Value Units
SCF Done: -2315.55477120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3727 2.4216 0.6728 4.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6636 -272.4427 -271.6972 -0.9347 1.7894 -2.6679

JOB |

Energies

Energy Value Units
SCF Done: -2315.55477120 Eh
Zero-point correction 0.637453 Eh
Thermal correction to Energy 0.682427 Eh
Thermal correction to Enthalpy 0.683371 Eh
Thermal correction to Gibbs Free Energy 0.559510 Eh
Sum of electronic and zero-point Energies -2314.917318 Eh
Sum of electronic and thermal Energies -2314.872344 Eh
Sum of electronic and thermal Enthalpies -2314.871400 Eh
Sum of electronic and thermal Free Energies -2314.995261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3727 2.4216 0.6728 4.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6641 -272.4430 -271.6973 -0.9347 1.7894 -2.6679

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