GENERAL INFO

Title: /M06_calculations TS10a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248652
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: -2721.93650317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3646 -3.4784 2.1070 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3270 -322.4949 -322.5758 -27.2406 7.9656 -6.4754

JOB |

Energies

Energy Value Units
SCF Done: -2721.93650317 Eh
Zero-point correction 0.773268 Eh
Thermal correction to Energy 0.824454 Eh
Thermal correction to Enthalpy 0.825398 Eh
Thermal correction to Gibbs Free Energy 0.683812 Eh
Sum of electronic and zero-point Energies -2721.163236 Eh
Sum of electronic and thermal Energies -2721.112049 Eh
Sum of electronic and thermal Enthalpies -2721.111105 Eh
Sum of electronic and thermal Free Energies -2721.252691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3647 -3.4784 2.1070 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.3271 -322.4949 -322.5759 -27.2406 7.9656 -6.4755

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