GENERAL INFO

Title: gas_sp2_ts_pdpme32_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21287
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: -3853.27411473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1160 3.2830 1.4577 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3837 -142.5149 -140.4940 -5.6024 1.2232 -5.2147

JOB |

Energies

Energy Value Units
SCF Done: -3853.27411473 Eh
Zero-point correction 0.317886 Eh
Thermal correction to Energy 0.342067 Eh
Thermal correction to Enthalpy 0.343011 Eh
Thermal correction to Gibbs Free Energy 0.260738 Eh
Sum of electronic and zero-point Energies -3852.956229 Eh
Sum of electronic and thermal Energies -3852.932048 Eh
Sum of electronic and thermal Enthalpies -3852.931104 Eh
Sum of electronic and thermal Free Energies -3853.013377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1160 3.2830 1.4577 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3837 -142.5149 -140.4940 -5.6024 1.2232 -5.2147

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