GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-27-ts-t2-xa/3x-tbubrettphos-27-ts-t2-xa-opt 3x-tbubrettphos-27-ts-t2-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.89484514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6740 1.2415 3.2830 6.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4964 -316.9053 -320.4609 1.6699 7.3907 3.7821

JOB |

Energies

Energy Value Units
SCF Done: -2539.89484514 Eh
Zero-point correction 0.911411 Eh
Thermal correction to Energy 0.969224 Eh
Thermal correction to Enthalpy 0.970168 Eh
Thermal correction to Gibbs Free Energy 0.823009 Eh
Sum of electronic and zero-point Energies -2538.983435 Eh
Sum of electronic and thermal Energies -2538.925621 Eh
Sum of electronic and thermal Enthalpies -2538.924677 Eh
Sum of electronic and thermal Free Energies -2539.071836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6740 1.2415 3.2830 6.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4965 -316.9053 -320.4610 1.6699 7.3907 3.7821

JOB |

Energies

Energy Value Units
SCF Done: -2539.89476669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9822 1.3882 3.1139 6.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9440 -316.9492 -320.4401 2.2740 7.2618 4.2560

JOB |

Energies

Energy Value Units
SCF Done: -2539.89476669 Eh
Zero-point correction 0.911248 Eh
Thermal correction to Energy 0.969156 Eh
Thermal correction to Enthalpy 0.970100 Eh
Thermal correction to Gibbs Free Energy 0.822583 Eh
Sum of electronic and zero-point Energies -2538.983519 Eh
Sum of electronic and thermal Energies -2538.925611 Eh
Sum of electronic and thermal Enthalpies -2538.924667 Eh
Sum of electronic and thermal Free Energies -2539.072184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9823 1.3882 3.1139 6.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9442 -316.9492 -320.4402 2.2741 7.2617 4.2559

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