GENERAL INFO

Title: /M06_calculations TS8a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C48H42BO5PPd
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: -2721.89060172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4032 -2.4717 4.6276 6.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9087 -365.9151 -313.9443 -3.6645 17.5930 -16.2966

JOB |

Energies

Energy Value Units
SCF Done: -2721.89060172 Eh
Zero-point correction 0.774438 Eh
Thermal correction to Energy 0.826127 Eh
Thermal correction to Enthalpy 0.827071 Eh
Thermal correction to Gibbs Free Energy 0.684532 Eh
Sum of electronic and zero-point Energies -2721.116164 Eh
Sum of electronic and thermal Energies -2721.064475 Eh
Sum of electronic and thermal Enthalpies -2721.063531 Eh
Sum of electronic and thermal Free Energies -2721.206070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4032 -2.4717 4.6277 6.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9089 -365.9153 -313.9444 -3.6645 17.5931 -16.2967

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