GENERAL INFO

Title: /M06_calculations IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248672
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: -1991.03389543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 4.3871 0.3756 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8113 -236.1158 -217.2492 -5.9818 3.3150 -3.2346

JOB |

Energies

Energy Value Units
SCF Done: -1991.03389543 Eh
Zero-point correction 0.517070 Eh
Thermal correction to Energy 0.552409 Eh
Thermal correction to Enthalpy 0.553353 Eh
Thermal correction to Gibbs Free Energy 0.449096 Eh
Sum of electronic and zero-point Energies -1990.516825 Eh
Sum of electronic and thermal Energies -1990.481487 Eh
Sum of electronic and thermal Enthalpies -1990.480543 Eh
Sum of electronic and thermal Free Energies -1990.584800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 4.3871 0.3757 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8113 -236.1158 -217.2491 -5.9818 3.3150 -3.2345

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