GENERAL INFO

Title: /M06_calculations B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248671
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: -3026.77197395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 3.6352 -1.5182 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7725 -327.0019 -322.5443 25.6993 -11.4277 -5.4836

JOB |

Energies

Energy Value Units
SCF Done: -3026.77197395 Eh
Zero-point correction 0.791754 Eh
Thermal correction to Energy 0.843688 Eh
Thermal correction to Enthalpy 0.844632 Eh
Thermal correction to Gibbs Free Energy 0.702903 Eh
Sum of electronic and zero-point Energies -3025.980220 Eh
Sum of electronic and thermal Energies -3025.928286 Eh
Sum of electronic and thermal Enthalpies -3025.927342 Eh
Sum of electronic and thermal Free Energies -3026.069071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 3.6352 -1.5182 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7726 -327.0020 -322.5444 25.6993 -11.4277 -5.4837

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