GENERAL INFO

Title: P12_P109_charge1_mult2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193461
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 16 N 2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1871.51334257 Eh

Spin

S^2

S**2 before annihilation = 0.9037

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0047 0.0001 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2578 -133.1426 -270.7385 18.6079 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1871.51334257 Eh
Zero-point correction 0.479374 Eh
Thermal correction to Energy 0.506119 Eh
Thermal correction to Enthalpy 0.507063 Eh
Thermal correction to Gibbs Free Energy 0.425414 Eh
Sum of electronic and zero-point Energies -1871.033969 Eh
Sum of electronic and thermal Energies -1871.007223 Eh
Sum of electronic and thermal Enthalpies -1871.006279 Eh
Sum of electronic and thermal Free Energies -1871.087928 Eh

Spin

S^2

S**2 before annihilation = 0.9037

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0047 0.0001 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2578 -133.1426 -270.7385 18.6079 -0.0003 -0.0009

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