GENERAL INFO

Title: /M06_calculations TS8a1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248657
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: -2721.87672536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6836 6.1580 -2.7838 8.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8982 -323.8664 -303.4185 17.8020 11.9041 17.3920

JOB |

Energies

Energy Value Units
SCF Done: -2721.87672536 Eh
Zero-point correction 0.774704 Eh
Thermal correction to Energy 0.826276 Eh
Thermal correction to Enthalpy 0.827220 Eh
Thermal correction to Gibbs Free Energy 0.686097 Eh
Sum of electronic and zero-point Energies -2721.102021 Eh
Sum of electronic and thermal Energies -2721.050450 Eh
Sum of electronic and thermal Enthalpies -2721.049506 Eh
Sum of electronic and thermal Free Energies -2721.190628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6836 6.1579 -2.7838 8.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.8983 -323.8662 -303.4185 17.8019 11.9040 17.3920

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