GENERAL INFO

Title: /M06_calculations TS8b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248641
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: -2451.72709207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7733 5.6933 1.3039 6.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1351 -280.8723 -267.7693 -17.8430 28.8744 -4.5305

JOB |

Energies

Energy Value Units
SCF Done: -2451.72709207 Eh
Zero-point correction 0.664420 Eh
Thermal correction to Energy 0.710273 Eh
Thermal correction to Enthalpy 0.711217 Eh
Thermal correction to Gibbs Free Energy 0.580466 Eh
Sum of electronic and zero-point Energies -2451.062672 Eh
Sum of electronic and thermal Energies -2451.016819 Eh
Sum of electronic and thermal Enthalpies -2451.015875 Eh
Sum of electronic and thermal Free Energies -2451.146626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7733 5.6933 1.3038 6.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1353 -280.8726 -267.7696 -17.8429 28.8744 -4.5305

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