GENERAL INFO

Title: /3b-potol3/3b-potol3-14-ts-t1-t2/3b-potol3-14-ts-t1-t2-opt 3b-potol3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5059
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H32BO4PPd
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: -1992.61318968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8209 -1.1062 1.7518 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4750 -230.1787 -241.4485 -2.1115 -3.4693 -11.3106

JOB |

Energies

Energy Value Units
SCF Done: -1992.61318968 Eh
Zero-point correction 0.542752 Eh
Thermal correction to Energy 0.581035 Eh
Thermal correction to Enthalpy 0.581979 Eh
Thermal correction to Gibbs Free Energy 0.468848 Eh
Sum of electronic and zero-point Energies -1992.070437 Eh
Sum of electronic and thermal Energies -1992.032155 Eh
Sum of electronic and thermal Enthalpies -1992.031211 Eh
Sum of electronic and thermal Free Energies -1992.144342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8209 -1.1062 1.7518 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4747 -230.1789 -241.4486 -2.1114 -3.4695 -11.3106

JOB |

Energies

Energy Value Units
SCF Done: -1992.61346192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1534 -0.7168 1.9104 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1974 -228.1440 -241.5631 -2.6494 -4.4363 -9.8279

JOB |

Energies

Energy Value Units
SCF Done: -1992.61346192 Eh
Zero-point correction 0.542536 Eh
Thermal correction to Energy 0.580828 Eh
Thermal correction to Enthalpy 0.581773 Eh
Thermal correction to Gibbs Free Energy 0.471291 Eh
Sum of electronic and zero-point Energies -1992.070925 Eh
Sum of electronic and thermal Energies -1992.032633 Eh
Sum of electronic and thermal Enthalpies -1992.031689 Eh
Sum of electronic and thermal Free Energies -1992.142171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1534 -0.7168 1.9104 3.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1976 -228.1441 -241.5633 -2.6494 -4.4361 -9.8279

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