GENERAL INFO

Title: /M06_calculations TS7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C41H36BO5PPd
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: -2451.74351996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3442 -1.1862 -3.8100 8.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3304 -257.7774 -278.6345 -20.1375 1.2300 -15.6512

JOB |

Energies

Energy Value Units
SCF Done: -2451.74351996 Eh
Zero-point correction 0.666607 Eh
Thermal correction to Energy 0.711771 Eh
Thermal correction to Enthalpy 0.712715 Eh
Thermal correction to Gibbs Free Energy 0.582739 Eh
Sum of electronic and zero-point Energies -2451.076913 Eh
Sum of electronic and thermal Energies -2451.031749 Eh
Sum of electronic and thermal Enthalpies -2451.030805 Eh
Sum of electronic and thermal Free Energies -2451.160781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3442 -1.1862 -3.8100 8.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3303 -257.7773 -278.6344 -20.1375 1.2300 -15.6512

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