GENERAL INFO

Title: gas_sp2_ts_pdpf3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21305
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF3PPd
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: -3572.00926928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 -2.7032 -0.0184 4.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9455 -106.1384 -96.7430 7.9932 -0.0074 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -3572.00926928 Eh
Zero-point correction 0.099839 Eh
Thermal correction to Energy 0.112826 Eh
Thermal correction to Enthalpy 0.113770 Eh
Thermal correction to Gibbs Free Energy 0.055447 Eh
Sum of electronic and zero-point Energies -3571.909430 Eh
Sum of electronic and thermal Energies -3571.896444 Eh
Sum of electronic and thermal Enthalpies -3571.895499 Eh
Sum of electronic and thermal Free Energies -3571.953823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 -2.7032 -0.0184 4.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9455 -106.1384 -96.7430 7.9932 -0.0074 -0.0594

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