GENERAL INFO

Title: /M06_calculations TS13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C56H52B2O6P2Pd
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: -3474.02212030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0939 -2.8918 4.4439 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.3319 -368.7293 -398.8037 -4.6419 3.7419 10.6354

JOB |

Energies

Energy Value Units
SCF Done: -3474.02212030 Eh
Zero-point correction 0.945214 Eh
Thermal correction to Energy 1.007808 Eh
Thermal correction to Enthalpy 1.008752 Eh
Thermal correction to Gibbs Free Energy 0.847891 Eh
Sum of electronic and zero-point Energies -3473.076907 Eh
Sum of electronic and thermal Energies -3473.014313 Eh
Sum of electronic and thermal Enthalpies -3473.013368 Eh
Sum of electronic and thermal Free Energies -3473.174230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0939 -2.8918 4.4440 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.3322 -368.7295 -398.8038 -4.6419 3.7418 10.6354

Report data Creative Commons License
This HTML file Creative Commons License