GENERAL INFO

Title: gas_dosmet240ph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH9BrP2Pd
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3425.55630509 Eh

Energy Value Units
HF -3425.5563051 Eh

Spin

S^2

S**2 before annihilation = 2.0059

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0863 0.1157 -0.0305 7.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8733 -66.8925 -76.5982 -0.9949 -0.1013 -0.1145

JOB |

Energies

Energy Value Units
SCF Done: -3425.55975935 Eh
Zero-point correction 0.084919 Eh
Thermal correction to Energy 0.099188 Eh
Thermal correction to Enthalpy 0.100132 Eh
Thermal correction to Gibbs Free Energy 0.034728 Eh
Sum of electronic and zero-point Energies -3425.474840 Eh
Sum of electronic and thermal Energies -3425.460572 Eh
Sum of electronic and thermal Enthalpies -3425.459627 Eh
Sum of electronic and thermal Free Energies -3425.525032 Eh

Spin

S^2

S**2 before annihilation = 0.9882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3827 0.3472 0.0025 7.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5782 -68.1497 -76.2937 -2.5243 0.1543 0.1172

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