GENERAL INFO

Title: gas_dostransph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21357
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: -3425.55820496 Eh

Energy Value Units
HF -3425.558205 Eh

Spin

S^2

S**2 before annihilation = 2.0060

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1643 0.2798 0.2774 5.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7469 -59.6724 -77.0339 -0.7121 0.9925 -0.4265

JOB |

Energies

Energy Value Units
SCF Done: -3425.55919106 Eh
Zero-point correction 0.085573 Eh
Thermal correction to Energy 0.099571 Eh
Thermal correction to Enthalpy 0.100515 Eh
Thermal correction to Gibbs Free Energy 0.037710 Eh
Sum of electronic and zero-point Energies -3425.473618 Eh
Sum of electronic and thermal Energies -3425.459620 Eh
Sum of electronic and thermal Enthalpies -3425.458676 Eh
Sum of electronic and thermal Free Energies -3425.521481 Eh

Spin

S^2

S**2 before annihilation = 0.9825

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0009 0.3255 0.3500 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9659 -59.7301 -77.2402 -0.9969 0.9034 -0.4192

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