GENERAL INFO

Title: /cycle/DMF XAT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493187
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1
2 2 ( 1 )
0 -2 ( 2 )
-1 1 ( 3 )
-1 1 ( 4 )
0 1 ( 5 )

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

JOB |

Energies

Energy Value Units
SCF Done: -1608.50508469
 Eh

Spin

S^2

S**2 before annihilation = 0.6201

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0637 -9.5183 -4.0962 10.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2746 -177.0021 -165.5401 19.0621 -17.1321 38.3731

JOB |

Energies

Energy Value Units
SCF Done: -1608.50508469
 Eh
Zero-point correction 0.475056
 Eh
Thermal correction to Energy 0.508851
 Eh
Thermal correction to Enthalpy 0.509795
 Eh
Thermal correction to Gibbs Free Energy 0.400821
 Eh
Sum of electronic and zero-point Energies -1608.030029
 Eh
Sum of electronic and thermal Energies -1607.996234
 Eh
Sum of electronic and thermal Enthalpies -1607.995290
 Eh
Sum of electronic and thermal Free Energies -1608.104263
 Eh

Spin

S^2

S**2 before annihilation = 0.6201

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0637 -9.5183 -4.0962 10.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2746 -177.0021 -165.5401 19.0621 -17.1321 38.3731

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