GENERAL INFO

Title: /M06_calculations TS8a2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C48H42BO5PPd
Calculation type: Geometry optimization TS
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: -2721.87444108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 -2.1806 3.8530 5.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8123 -353.5899 -305.4085 3.5223 15.4774 10.8965

JOB |

Energies

Energy Value Units
SCF Done: -2721.87444108 Eh
Zero-point correction 0.773792 Eh
Thermal correction to Energy 0.825738 Eh
Thermal correction to Enthalpy 0.826683 Eh
Thermal correction to Gibbs Free Energy 0.682693 Eh
Sum of electronic and zero-point Energies -2721.100649 Eh
Sum of electronic and thermal Energies -2721.048703 Eh
Sum of electronic and thermal Enthalpies -2721.047758 Eh
Sum of electronic and thermal Free Energies -2721.191748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 -2.1806 3.8530 5.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8124 -353.5901 -305.4087 3.5223 15.4775 10.8965

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