GENERAL INFO

Title: M-TS0_-1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197462
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylCycloHexane
Eps= 2.024000
Eps(inf)= 2.025214

JOB |

Energies

Energy Value Units
SCF Done: -1416.81643354 Eh

Spin

S^2

S**2 before annihilation = 3.8400

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.2354 0.4265 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1316 -123.3064 -133.7306 1.6850 0.5458 2.0161

JOB |

Energies

Energy Value Units
SCF Done: -1416.81643360 Eh
Zero-point correction 0.474097 Eh
Thermal correction to Energy 0.500018 Eh
Thermal correction to Enthalpy 0.500962 Eh
Thermal correction to Gibbs Free Energy 0.419993 Eh
Sum of electronic and zero-point Energies -1416.342337 Eh
Sum of electronic and thermal Energies -1416.316416 Eh
Sum of electronic and thermal Enthalpies -1416.315472 Eh
Sum of electronic and thermal Free Energies -1416.396441 Eh

Spin

S^2

S**2 before annihilation = 3.8400

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1240 0.2354 0.4259 1.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1236 -123.3063 -133.7314 1.6854 0.5459 2.0165

Report data Creative Commons License
This HTML file Creative Commons License