GENERAL INFO

Title: /M06_calculations Ga
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248654
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: -2721.96816275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -2.0812 -1.6868 2.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2915 -304.9819 -323.9990 5.7787 -25.0782 -6.2185

JOB |

Energies

Energy Value Units
SCF Done: -2721.96816275 Eh
Zero-point correction 0.777470 Eh
Thermal correction to Energy 0.829210 Eh
Thermal correction to Enthalpy 0.830154 Eh
Thermal correction to Gibbs Free Energy 0.688611 Eh
Sum of electronic and zero-point Energies -2721.190693 Eh
Sum of electronic and thermal Energies -2721.138953 Eh
Sum of electronic and thermal Enthalpies -2721.138009 Eh
Sum of electronic and thermal Free Energies -2721.279551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -2.0812 -1.6868 2.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2916 -304.9820 -323.9990 5.7787 -25.0781 -6.2186

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