GENERAL INFO

Title: /M06_calculations TS9b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C41H36BO5PPd
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2451.75884215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 -2.2230 -1.9842 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0298 -264.9918 -284.4875 22.5000 -6.6990 -2.6202

JOB |

Energies

Energy Value Units
SCF Done: -2451.75884215 Eh
Zero-point correction 0.667275 Eh
Thermal correction to Energy 0.712135 Eh
Thermal correction to Enthalpy 0.713079 Eh
Thermal correction to Gibbs Free Energy 0.586325 Eh
Sum of electronic and zero-point Energies -2451.091567 Eh
Sum of electronic and thermal Energies -2451.046707 Eh
Sum of electronic and thermal Enthalpies -2451.045763 Eh
Sum of electronic and thermal Free Energies -2451.172518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 -2.2230 -1.9842 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0295 -264.9922 -284.4877 22.5000 -6.6990 -2.6202

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