GENERAL INFO

Title: /M06_calculations TS15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248624
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: -2721.88255659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3358 2.5956 2.7878 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1819 -333.0007 -328.4234 9.0551 6.2624 -19.4125

JOB |

Energies

Energy Value Units
SCF Done: -2721.88255659 Eh
Zero-point correction 0.772390 Eh
Thermal correction to Energy 0.823762 Eh
Thermal correction to Enthalpy 0.824706 Eh
Thermal correction to Gibbs Free Energy 0.683864 Eh
Sum of electronic and zero-point Energies -2721.110166 Eh
Sum of electronic and thermal Energies -2721.058795 Eh
Sum of electronic and thermal Enthalpies -2721.057851 Eh
Sum of electronic and thermal Free Energies -2721.198693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3358 2.5956 2.7879 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1818 -333.0007 -328.4234 9.0552 6.2624 -19.4125

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