GENERAL INFO

Title: G32_P109_charge0_mult2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193452
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 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: 0 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: -1872.24662319 Eh

Spin

S^2

S**2 before annihilation = 0.9078

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9103 -3.9578 0.0002 13.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7911 -202.8556 -277.3561 1.3741 -0.0028 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1872.24662319 Eh
Zero-point correction 0.488078 Eh
Thermal correction to Energy 0.515207 Eh
Thermal correction to Enthalpy 0.516151 Eh
Thermal correction to Gibbs Free Energy 0.433626 Eh
Sum of electronic and zero-point Energies -1871.758545 Eh
Sum of electronic and thermal Energies -1871.731416 Eh
Sum of electronic and thermal Enthalpies -1871.730472 Eh
Sum of electronic and thermal Free Energies -1871.812998 Eh

Spin

S^2

S**2 before annihilation = 0.9078

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9103 -3.9578 0.0002 13.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7911 -202.8556 -277.3561 1.3741 -0.0028 -0.0019

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