GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-17-ts-t2-t3 3l-tbumephos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2336
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.70200188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 0.4465 1.8972 3.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8215 -240.3129 -258.8465 -0.0548 0.2171 7.7966

JOB |

Energies

Energy Value Units
SCF Done: -2073.70200188 Eh
Zero-point correction 0.653646 Eh
Thermal correction to Energy 0.697992 Eh
Thermal correction to Enthalpy 0.698936 Eh
Thermal correction to Gibbs Free Energy 0.576350 Eh
Sum of electronic and zero-point Energies -2073.048356 Eh
Sum of electronic and thermal Energies -2073.004010 Eh
Sum of electronic and thermal Enthalpies -2073.003066 Eh
Sum of electronic and thermal Free Energies -2073.125652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 0.4465 1.8971 3.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8214 -240.3128 -258.8465 -0.0548 0.2171 7.7965

JOB |

Energies

Energy Value Units
SCF Done: -2073.70535665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2272 0.4664 2.0031 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5351 -241.8584 -257.6884 0.0801 0.2711 9.2537

JOB |

Energies

Energy Value Units
SCF Done: -2073.70535665 Eh
Zero-point correction 0.653503 Eh
Thermal correction to Energy 0.697866 Eh
Thermal correction to Enthalpy 0.698810 Eh
Thermal correction to Gibbs Free Energy 0.577360 Eh
Sum of electronic and zero-point Energies -2073.051853 Eh
Sum of electronic and thermal Energies -2073.007491 Eh
Sum of electronic and thermal Enthalpies -2073.006546 Eh
Sum of electronic and thermal Free Energies -2073.127997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2272 0.4664 2.0031 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5352 -241.8583 -257.6885 0.0802 0.2712 9.2537

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