GENERAL INFO

Title: /M06_calculations TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C49H43BO4P2Pd
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: -3026.69158134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5527 2.1634 6.0293 7.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.7785 -330.8484 -340.7056 16.7868 7.0613 -6.6191

JOB |

Energies

Energy Value Units
SCF Done: -3026.69158134 Eh
Zero-point correction 0.790329 Eh
Thermal correction to Energy 0.842250 Eh
Thermal correction to Enthalpy 0.843195 Eh
Thermal correction to Gibbs Free Energy 0.705876 Eh
Sum of electronic and zero-point Energies -3025.901252 Eh
Sum of electronic and thermal Energies -3025.849331 Eh
Sum of electronic and thermal Enthalpies -3025.848387 Eh
Sum of electronic and thermal Free Energies -3025.985706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5528 2.1634 6.0293 7.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.7787 -330.8486 -340.7059 16.7868 7.0613 -6.6192

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