GENERAL INFO

Title: gas_sp2_ts_pdpme32_c_transnoulliu_fromDMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21283
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
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: -3853.27426381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 3.2831 1.4718 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0494 -142.6382 -140.5833 -5.4391 1.2896 -5.2838

JOB |

Energies

Energy Value Units
SCF Done: -3853.27426381 Eh
Zero-point correction 0.317904 Eh
Thermal correction to Energy 0.342058 Eh
Thermal correction to Enthalpy 0.343002 Eh
Thermal correction to Gibbs Free Energy 0.261130 Eh
Sum of electronic and zero-point Energies -3852.956360 Eh
Sum of electronic and thermal Energies -3852.932206 Eh
Sum of electronic and thermal Enthalpies -3852.931262 Eh
Sum of electronic and thermal Free Energies -3853.013134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 3.2831 1.4718 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0494 -142.6382 -140.5834 -5.4391 1.2896 -5.2838

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