GENERAL INFO

Title: /M06_calculations TS12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C38H37B2O6PPd
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: -2438.29846823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 3.2583 -0.1959 5.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2110 -280.5127 -278.6217 8.8529 3.1915 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -2438.29846823 Eh
Zero-point correction 0.668913 Eh
Thermal correction to Energy 0.714757 Eh
Thermal correction to Enthalpy 0.715702 Eh
Thermal correction to Gibbs Free Energy 0.588411 Eh
Sum of electronic and zero-point Energies -2437.629556 Eh
Sum of electronic and thermal Energies -2437.583711 Eh
Sum of electronic and thermal Enthalpies -2437.582767 Eh
Sum of electronic and thermal Free Energies -2437.710057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 3.2583 -0.1959 5.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2110 -280.5128 -278.6218 8.8529 3.1915 -0.0614

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