GENERAL INFO

Title: /M06_calculations Ea
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C48H42BO5PPd
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: -2721.96569829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 -6.5184 -3.0382 7.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1783 -341.4582 -318.5049 6.6392 1.8891 6.7672

JOB |

Energies

Energy Value Units
SCF Done: -2721.96569829 Eh
Zero-point correction 0.777388 Eh
Thermal correction to Energy 0.829186 Eh
Thermal correction to Enthalpy 0.830131 Eh
Thermal correction to Gibbs Free Energy 0.683091 Eh
Sum of electronic and zero-point Energies -2721.188311 Eh
Sum of electronic and thermal Energies -2721.136512 Eh
Sum of electronic and thermal Enthalpies -2721.135568 Eh
Sum of electronic and thermal Free Energies -2721.282607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 -6.5184 -3.0382 7.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1784 -341.4582 -318.5049 6.6392 1.8891 6.7672

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