GENERAL INFO

Title: /M06_calculations TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C31H28BO4PPd
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: -1991.00529699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4348 -4.7346 -0.1692 5.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2539 -231.2170 -224.3335 5.5098 -12.7725 1.4425

JOB |

Energies

Energy Value Units
SCF Done: -1991.00529699 Eh
Zero-point correction 0.511452 Eh
Thermal correction to Energy 0.546303 Eh
Thermal correction to Enthalpy 0.547247 Eh
Thermal correction to Gibbs Free Energy 0.443588 Eh
Sum of electronic and zero-point Energies -1990.493845 Eh
Sum of electronic and thermal Energies -1990.458994 Eh
Sum of electronic and thermal Enthalpies -1990.458050 Eh
Sum of electronic and thermal Free Energies -1990.561709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4348 -4.7346 -0.1692 5.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2543 -231.2171 -224.3336 5.5098 -12.7726 1.4425

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