GENERAL INFO

Title: /M06_calculations TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248667
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: -2438.31386946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 1.8981 3.2668 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1805 -300.9654 -283.9136 5.1462 -0.5348 2.7284

JOB |

Energies

Energy Value Units
SCF Done: -2438.31386946 Eh
Zero-point correction 0.670956 Eh
Thermal correction to Energy 0.716244 Eh
Thermal correction to Enthalpy 0.717188 Eh
Thermal correction to Gibbs Free Energy 0.593210 Eh
Sum of electronic and zero-point Energies -2437.642914 Eh
Sum of electronic and thermal Energies -2437.597626 Eh
Sum of electronic and thermal Enthalpies -2437.596682 Eh
Sum of electronic and thermal Free Energies -2437.720659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 1.8980 3.2668 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1804 -300.9656 -283.9138 5.1462 -0.5348 2.7285

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