GENERAL INFO

Title: /M06_calculations IM12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C49H43BO4P2Pd
Calculation type: Geometry optimization Minimum
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: -3026.74874299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 0.9419 3.0378 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.4000 -335.9461 -330.1648 -7.3425 -1.9057 -2.8351

JOB |

Energies

Energy Value Units
SCF Done: -3026.74874299 Eh
Zero-point correction 0.790768 Eh
Thermal correction to Energy 0.844069 Eh
Thermal correction to Enthalpy 0.845013 Eh
Thermal correction to Gibbs Free Energy 0.697845 Eh
Sum of electronic and zero-point Energies -3025.957975 Eh
Sum of electronic and thermal Energies -3025.904674 Eh
Sum of electronic and thermal Enthalpies -3025.903730 Eh
Sum of electronic and thermal Free Energies -3026.050898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 0.9419 3.0378 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.3998 -335.9460 -330.1645 -7.3425 -1.9057 -2.8352

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