GENERAL INFO

Title: /M06_calculations IM6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C38H37B2O6PPd
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: -2438.34248638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3664 0.7119 4.4144 5.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7882 -285.9263 -295.2700 0.6744 6.6789 4.7334

JOB |

Energies

Energy Value Units
SCF Done: -2438.34248638 Eh
Zero-point correction 0.673439 Eh
Thermal correction to Energy 0.718883 Eh
Thermal correction to Enthalpy 0.719827 Eh
Thermal correction to Gibbs Free Energy 0.593837 Eh
Sum of electronic and zero-point Energies -2437.669048 Eh
Sum of electronic and thermal Energies -2437.623603 Eh
Sum of electronic and thermal Enthalpies -2437.622659 Eh
Sum of electronic and thermal Free Energies -2437.748649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3663 0.7119 4.4144 5.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.7883 -285.9263 -295.2700 0.6744 6.6789 4.7335

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