GENERAL INFO

Title: /3i-xphos/3i-xphos-35-ts-ya-c1 3i-xphos-35-ts-ya-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2394
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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: -2465.82531042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 -3.2586 -5.0172 6.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8510 -313.8347 -324.3428 -6.5692 -1.6714 -3.8106

JOB |

Energies

Energy Value Units
SCF Done: -2465.82531042 Eh
Zero-point correction 0.923579 Eh
Thermal correction to Energy 0.976668 Eh
Thermal correction to Enthalpy 0.977612 Eh
Thermal correction to Gibbs Free Energy 0.838616 Eh
Sum of electronic and zero-point Energies -2464.901731 Eh
Sum of electronic and thermal Energies -2464.848642 Eh
Sum of electronic and thermal Enthalpies -2464.847698 Eh
Sum of electronic and thermal Free Energies -2464.986694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4748 -3.2586 -5.0172 6.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8506 -313.8344 -324.3429 -6.5692 -1.6713 -3.8103

JOB |

Energies

Energy Value Units
SCF Done: -2465.83051571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 -3.0129 -5.0256 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2688 -313.7206 -324.0466 -7.6706 -2.2210 -2.3676

JOB |

Energies

Energy Value Units
SCF Done: -2465.83051571 Eh
Zero-point correction 0.923847 Eh
Thermal correction to Energy 0.976736 Eh
Thermal correction to Enthalpy 0.977680 Eh
Thermal correction to Gibbs Free Energy 0.840232 Eh
Sum of electronic and zero-point Energies -2464.906669 Eh
Sum of electronic and thermal Energies -2464.853780 Eh
Sum of electronic and thermal Enthalpies -2464.852836 Eh
Sum of electronic and thermal Free Energies -2464.990283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 -3.0129 -5.0256 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2686 -313.7207 -324.0467 -7.6706 -2.2211 -2.3676

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