GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-opt 3t-tbujohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3833
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.15939072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.4660 0.0261 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8903 -230.0157 -248.1795 -3.2725 -1.2028 7.0590

JOB |

Energies

Energy Value Units
SCF Done: -1958.15939072 Eh
Zero-point correction 0.602201 Eh
Thermal correction to Energy 0.641630 Eh
Thermal correction to Enthalpy 0.642574 Eh
Thermal correction to Gibbs Free Energy 0.533286 Eh
Sum of electronic and zero-point Energies -1957.557190 Eh
Sum of electronic and thermal Energies -1957.517761 Eh
Sum of electronic and thermal Enthalpies -1957.516816 Eh
Sum of electronic and thermal Free Energies -1957.626105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4096 0.4660 0.0261 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8903 -230.0156 -248.1795 -3.2724 -1.2028 7.0590

JOB |

Energies

Energy Value Units
SCF Done: -1958.15877026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 0.2483 0.7198 1.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4866 -231.1776 -247.3279 -0.8794 -2.0941 8.6433

JOB |

Energies

Energy Value Units
SCF Done: -1958.15877026 Eh
Zero-point correction 0.602319 Eh
Thermal correction to Energy 0.641627 Eh
Thermal correction to Enthalpy 0.642571 Eh
Thermal correction to Gibbs Free Energy 0.534083 Eh
Sum of electronic and zero-point Energies -1957.556452 Eh
Sum of electronic and thermal Energies -1957.517144 Eh
Sum of electronic and thermal Enthalpies -1957.516199 Eh
Sum of electronic and thermal Free Energies -1957.624687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3926 0.2483 0.7198 1.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4868 -231.1776 -247.3280 -0.8795 -2.0942 8.6432

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