GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-17-ts-t2-t3 3m-tbudavephos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2329
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.17771816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 1.3657 -0.1539 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6432 -253.2528 -267.8140 -5.6977 -2.9719 6.1130

JOB |

Energies

Energy Value Units
SCF Done: -2168.17771816 Eh
Zero-point correction 0.697517 Eh
Thermal correction to Energy 0.743252 Eh
Thermal correction to Enthalpy 0.744196 Eh
Thermal correction to Gibbs Free Energy 0.621192 Eh
Sum of electronic and zero-point Energies -2167.480201 Eh
Sum of electronic and thermal Energies -2167.434466 Eh
Sum of electronic and thermal Enthalpies -2167.433522 Eh
Sum of electronic and thermal Free Energies -2167.556527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 1.3658 -0.1539 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6434 -253.2528 -267.8140 -5.6977 -2.9718 6.1131

JOB |

Energies

Energy Value Units
SCF Done: -2168.17856349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0302 0.9773 -0.0878 2.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8192 -252.2500 -269.3408 -3.4466 -2.4438 7.3791

JOB |

Energies

Energy Value Units
SCF Done: -2168.17856349 Eh
Zero-point correction 0.697786 Eh
Thermal correction to Energy 0.744343 Eh
Thermal correction to Enthalpy 0.745287 Eh
Thermal correction to Gibbs Free Energy 0.620156 Eh
Sum of electronic and zero-point Energies -2167.480778 Eh
Sum of electronic and thermal Energies -2167.434221 Eh
Sum of electronic and thermal Enthalpies -2167.433277 Eh
Sum of electronic and thermal Free Energies -2167.558407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0301 0.9773 -0.0877 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8193 -252.2501 -269.3408 -3.4468 -2.4439 7.3792

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