GENERAL INFO

Title: gas_sp2_ts_pdpme3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21281
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C9H14BrPPd
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: -3392.14847803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1300 -2.9075 0.0135 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3943 -110.3294 -102.6765 -4.7859 -0.0204 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -3392.14847803 Eh
Zero-point correction 0.204362 Eh
Thermal correction to Energy 0.220036 Eh
Thermal correction to Enthalpy 0.220981 Eh
Thermal correction to Gibbs Free Energy 0.158249 Eh
Sum of electronic and zero-point Energies -3391.944116 Eh
Sum of electronic and thermal Energies -3391.928442 Eh
Sum of electronic and thermal Enthalpies -3391.927497 Eh
Sum of electronic and thermal Free Energies -3391.990229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1300 -2.9075 0.0135 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3943 -110.3294 -102.6765 -4.7858 -0.0204 -0.0124

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