GENERAL INFO

Title: /M06_calculations IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C31H28BO4PPd
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: -1991.00728298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6353 4.1911 1.3097 5.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5110 -228.3393 -230.0591 -2.0709 16.9868 -3.9690

JOB |

Energies

Energy Value Units
SCF Done: -1991.00728298 Eh
Zero-point correction 0.515046 Eh
Thermal correction to Energy 0.550466 Eh
Thermal correction to Enthalpy 0.551410 Eh
Thermal correction to Gibbs Free Energy 0.446481 Eh
Sum of electronic and zero-point Energies -1990.492237 Eh
Sum of electronic and thermal Energies -1990.456817 Eh
Sum of electronic and thermal Enthalpies -1990.455873 Eh
Sum of electronic and thermal Free Energies -1990.560802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6353 4.1911 1.3098 5.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5108 -228.3393 -230.0591 -2.0708 16.9869 -3.9692

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