GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-02-ts-rxt-c1 3l-tbumephos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2339
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: -1997.38713912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 5.0338 -0.6702 6.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4725 -240.6788 -243.8202 -7.7714 -2.4224 -5.8386

JOB |

Energies

Energy Value Units
SCF Done: -1997.38713912 Eh
Zero-point correction 0.628551 Eh
Thermal correction to Energy 0.669743 Eh
Thermal correction to Enthalpy 0.670687 Eh
Thermal correction to Gibbs Free Energy 0.558120 Eh
Sum of electronic and zero-point Energies -1996.758588 Eh
Sum of electronic and thermal Energies -1996.717396 Eh
Sum of electronic and thermal Enthalpies -1996.716452 Eh
Sum of electronic and thermal Free Energies -1996.829020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 5.0338 -0.6702 6.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4724 -240.6788 -243.8203 -7.7714 -2.4225 -5.8385

JOB |

Energies

Energy Value Units
SCF Done: -1997.38716302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2758 5.0337 -0.7959 6.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2108 -241.2450 -243.4761 -7.8375 -2.1253 -6.2591

JOB |

Energies

Energy Value Units
SCF Done: -1997.38716302 Eh
Zero-point correction 0.628768 Eh
Thermal correction to Energy 0.669849 Eh
Thermal correction to Enthalpy 0.670793 Eh
Thermal correction to Gibbs Free Energy 0.558782 Eh
Sum of electronic and zero-point Energies -1996.758395 Eh
Sum of electronic and thermal Energies -1996.717314 Eh
Sum of electronic and thermal Enthalpies -1996.716370 Eh
Sum of electronic and thermal Free Energies -1996.828381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2758 5.0338 -0.7959 6.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2105 -241.2451 -243.4761 -7.8377 -2.1250 -6.2591

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