GENERAL INFO

Title: /M06_calculations Gb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C41H36BO5PPd
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: -2451.82219735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5686 3.2834 2.3488 4.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7376 -296.0349 -279.4102 -20.9322 10.2919 11.7113

JOB |

Energies

Energy Value Units
SCF Done: -2451.82219735 Eh
Zero-point correction 0.667675 Eh
Thermal correction to Energy 0.713562 Eh
Thermal correction to Enthalpy 0.714506 Eh
Thermal correction to Gibbs Free Energy 0.582264 Eh
Sum of electronic and zero-point Energies -2451.154522 Eh
Sum of electronic and thermal Energies -2451.108635 Eh
Sum of electronic and thermal Enthalpies -2451.107691 Eh
Sum of electronic and thermal Free Energies -2451.239933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5686 3.2834 2.3488 4.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7376 -296.0349 -279.4103 -20.9322 10.2919 11.7113

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