GENERAL INFO

Title: /3n-cymephos/3n-cymephos-02-ts-rxt-c1/3n-cymephos-02-ts-rxt-c1-opt 3n-cymephos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4205
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.96006042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1771 -5.0771 0.8166 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8649 -269.7551 -266.0645 3.2862 3.0696 -4.0249

JOB |

Energies

Energy Value Units
SCF Done: -2151.96006042 Eh
Zero-point correction 0.704297 Eh
Thermal correction to Energy 0.746137 Eh
Thermal correction to Enthalpy 0.747081 Eh
Thermal correction to Gibbs Free Energy 0.631218 Eh
Sum of electronic and zero-point Energies -2151.255763 Eh
Sum of electronic and thermal Energies -2151.213923 Eh
Sum of electronic and thermal Enthalpies -2151.212979 Eh
Sum of electronic and thermal Free Energies -2151.328843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1770 -5.0772 0.8166 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8646 -269.7550 -266.0645 3.2863 3.0697 -4.0249

JOB |

Energies

Energy Value Units
SCF Done: -2151.96110936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 -5.2566 0.7114 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1155 -270.0280 -266.4638 3.1997 2.3108 -3.7204

JOB |

Energies

Energy Value Units
SCF Done: -2151.96110936 Eh
Zero-point correction 0.704836 Eh
Thermal correction to Energy 0.746510 Eh
Thermal correction to Enthalpy 0.747454 Eh
Thermal correction to Gibbs Free Energy 0.632202 Eh
Sum of electronic and zero-point Energies -2151.256273 Eh
Sum of electronic and thermal Energies -2151.214599 Eh
Sum of electronic and thermal Enthalpies -2151.213655 Eh
Sum of electronic and thermal Free Energies -2151.328908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 -5.2566 0.7114 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1156 -270.0277 -266.4638 3.1997 2.3107 -3.7203

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