GENERAL INFO

Title: gas_sp2_ts_pdpf32_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21308
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF6P2Pd
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: -4213.00397108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5545 0.2913 1.1656 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6230 -140.7610 -127.3675 -1.2297 -3.4008 -2.8899

JOB |

Energies

Energy Value Units
SCF Done: -4213.00397108 Eh
Zero-point correction 0.108820 Eh
Thermal correction to Energy 0.127887 Eh
Thermal correction to Enthalpy 0.128831 Eh
Thermal correction to Gibbs Free Energy 0.053838 Eh
Sum of electronic and zero-point Energies -4212.895151 Eh
Sum of electronic and thermal Energies -4212.876084 Eh
Sum of electronic and thermal Enthalpies -4212.875140 Eh
Sum of electronic and thermal Free Energies -4212.950133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5545 0.2913 1.1656 2.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6230 -140.7610 -127.3675 -1.2297 -3.4008 -2.8899

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