GENERAL INFO

Title: /M06_calculations IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248675
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: -3026.75938383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2277 5.4880 2.8312 6.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4116 -340.0254 -324.1661 1.9090 -1.4885 -7.9570

JOB |

Energies

Energy Value Units
SCF Done: -3026.75938383 Eh
Zero-point correction 0.792392 Eh
Thermal correction to Energy 0.844295 Eh
Thermal correction to Enthalpy 0.845240 Eh
Thermal correction to Gibbs Free Energy 0.707391 Eh
Sum of electronic and zero-point Energies -3025.966992 Eh
Sum of electronic and thermal Energies -3025.915089 Eh
Sum of electronic and thermal Enthalpies -3025.914144 Eh
Sum of electronic and thermal Free Energies -3026.051993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2277 5.4880 2.8312 6.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4114 -340.0254 -324.1659 1.9091 -1.4884 -7.9569

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