GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-12-ts-rxt-t1 3l-tbumephos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2337
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
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: -1997.37277004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5977 -1.8529 -2.2771 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2149 -244.9781 -245.2199 -2.1349 -4.3050 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -1997.37277004 Eh
Zero-point correction 0.628936 Eh
Thermal correction to Energy 0.668936 Eh
Thermal correction to Enthalpy 0.669880 Eh
Thermal correction to Gibbs Free Energy 0.560149 Eh
Sum of electronic and zero-point Energies -1996.743834 Eh
Sum of electronic and thermal Energies -1996.703834 Eh
Sum of electronic and thermal Enthalpies -1996.702890 Eh
Sum of electronic and thermal Free Energies -1996.812621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5977 -1.8529 -2.2771 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2152 -244.9782 -245.2201 -2.1348 -4.3052 -0.4935

JOB |

Energies

Energy Value Units
SCF Done: -1997.38936927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4066 -3.0234 -3.0338 6.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6049 -240.9026 -244.4072 5.7910 -3.6462 0.6771

JOB |

Energies

Energy Value Units
SCF Done: -1997.38936927 Eh
Zero-point correction 0.630065 Eh
Thermal correction to Energy 0.670553 Eh
Thermal correction to Enthalpy 0.671498 Eh
Thermal correction to Gibbs Free Energy 0.560040 Eh
Sum of electronic and zero-point Energies -1996.759304 Eh
Sum of electronic and thermal Energies -1996.718816 Eh
Sum of electronic and thermal Enthalpies -1996.717872 Eh
Sum of electronic and thermal Free Energies -1996.829329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4066 -3.0234 -3.0338 6.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6046 -240.9024 -244.4072 5.7909 -3.6461 0.6770

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