GENERAL INFO

Title: /M06_calculations IM7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C56H52B2O6P2Pd
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: -3474.08612313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6361 0.5148 0.6899 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.4717 -382.9420 -376.5623 7.2507 -15.6747 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3474.08612313 Eh
Zero-point correction 0.947733 Eh
Thermal correction to Energy 1.010804 Eh
Thermal correction to Enthalpy 1.011748 Eh
Thermal correction to Gibbs Free Energy 0.846497 Eh
Sum of electronic and zero-point Energies -3473.138390 Eh
Sum of electronic and thermal Energies -3473.075319 Eh
Sum of electronic and thermal Enthalpies -3473.074375 Eh
Sum of electronic and thermal Free Energies -3473.239626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6361 0.5148 0.6898 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.4716 -382.9418 -376.5622 7.2506 -15.6747 -0.0022

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