GENERAL INFO

Title: gas_sp2_ts_pdpph3_s_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21280
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C24H20BrPPd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3967.32119107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9611 2.5150 0.0092 4.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4414 -181.2401 -175.3205 9.9340 0.2492 0.3903

JOB |

Energies

Energy Value Units
SCF Done: -3967.32119107 Eh
Zero-point correction 0.365522 Eh
Thermal correction to Energy 0.389807 Eh
Thermal correction to Enthalpy 0.390751 Eh
Thermal correction to Gibbs Free Energy 0.306447 Eh
Sum of electronic and zero-point Energies -3966.955669 Eh
Sum of electronic and thermal Energies -3966.931384 Eh
Sum of electronic and thermal Enthalpies -3966.930440 Eh
Sum of electronic and thermal Free Energies -3967.014744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9611 2.5150 0.0092 4.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4414 -181.2401 -175.3205 9.9340 0.2492 0.3903

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