GENERAL INFO

Title: /M06_calculations TS6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248662
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: -2721.89114181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5674 -2.8571 0.1604 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7092 -310.3435 -312.8721 -21.2138 11.4471 -8.1261

JOB |

Energies

Energy Value Units
SCF Done: -2721.89114181 Eh
Zero-point correction 0.774259 Eh
Thermal correction to Energy 0.826198 Eh
Thermal correction to Enthalpy 0.827143 Eh
Thermal correction to Gibbs Free Energy 0.682959 Eh
Sum of electronic and zero-point Energies -2721.116883 Eh
Sum of electronic and thermal Energies -2721.064943 Eh
Sum of electronic and thermal Enthalpies -2721.063999 Eh
Sum of electronic and thermal Free Energies -2721.208183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5674 -2.8571 0.1604 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7094 -310.3438 -312.8723 -21.2139 11.4471 -8.1260

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