GENERAL INFO

Title: /3c-pipr3/3c-pipr3-44-ts-t3-p1/3c-pipr3-44-ts-t3-p1-opt 3c-pipr3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H52O2P2Pd
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: -2056.42080340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 3.0841 -0.9715 3.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9626 -230.2303 -240.7534 2.4558 1.6137 4.7933

JOB |

Energies

Energy Value Units
SCF Done: -2056.42080340 Eh
Zero-point correction 0.724211 Eh
Thermal correction to Energy 0.769690 Eh
Thermal correction to Enthalpy 0.770634 Eh
Thermal correction to Gibbs Free Energy 0.648099 Eh
Sum of electronic and zero-point Energies -2055.696593 Eh
Sum of electronic and thermal Energies -2055.651114 Eh
Sum of electronic and thermal Enthalpies -2055.650170 Eh
Sum of electronic and thermal Free Energies -2055.772704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7929 3.0841 -0.9715 3.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9626 -230.2302 -240.7534 2.4558 1.6137 4.7933

JOB |

Energies

Energy Value Units
SCF Done: -2056.42101574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9823 2.8640 -0.9832 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9991 -229.7123 -240.6361 3.0845 0.4620 3.8986

JOB |

Energies

Energy Value Units
SCF Done: -2056.42101574 Eh
Zero-point correction 0.724325 Eh
Thermal correction to Energy 0.769699 Eh
Thermal correction to Enthalpy 0.770643 Eh
Thermal correction to Gibbs Free Energy 0.648501 Eh
Sum of electronic and zero-point Energies -2055.696691 Eh
Sum of electronic and thermal Energies -2055.651317 Eh
Sum of electronic and thermal Enthalpies -2055.650373 Eh
Sum of electronic and thermal Free Energies -2055.772514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9823 2.8640 -0.9832 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9992 -229.7123 -240.6361 3.0845 0.4620 3.8986

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