GENERAL INFO

Title: gas_sp2_ts_pdph32_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21296
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H11BrP2Pd
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: -3617.32435888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1543 3.0099 0.8342 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1117 -105.6713 -98.8263 -2.0559 1.9688 -3.3113

JOB |

Energies

Energy Value Units
SCF Done: -3617.32435888 Eh
Zero-point correction 0.142864 Eh
Thermal correction to Energy 0.157828 Eh
Thermal correction to Enthalpy 0.158772 Eh
Thermal correction to Gibbs Free Energy 0.097062 Eh
Sum of electronic and zero-point Energies -3617.181494 Eh
Sum of electronic and thermal Energies -3617.166531 Eh
Sum of electronic and thermal Enthalpies -3617.165587 Eh
Sum of electronic and thermal Free Energies -3617.227296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1543 3.0099 0.8342 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1117 -105.6713 -98.8263 -2.0559 1.9688 -3.3113

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