GENERAL INFO

Title: /M06_calculations IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248674
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: -1991.04795267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9282 2.3212 2.2307 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4523 -235.5966 -214.9186 -6.4093 4.3208 -1.9982

JOB |

Energies

Energy Value Units
SCF Done: -1991.04795267 Eh
Zero-point correction 0.517051 Eh
Thermal correction to Energy 0.552644 Eh
Thermal correction to Enthalpy 0.553588 Eh
Thermal correction to Gibbs Free Energy 0.447917 Eh
Sum of electronic and zero-point Energies -1990.530901 Eh
Sum of electronic and thermal Energies -1990.495309 Eh
Sum of electronic and thermal Enthalpies -1990.494365 Eh
Sum of electronic and thermal Free Energies -1990.600035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9283 2.3212 2.2307 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4524 -235.5966 -214.9186 -6.4092 4.3208 -1.9982

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