GENERAL INFO

Title: G32_G89_charge1_mult2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193454
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 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: -1872.68726082 Eh

Spin

S^2

S**2 before annihilation = 0.8910

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8621 -157.8953 -275.1717 50.0547 0.0014 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1872.68726082 Eh
Zero-point correction 0.501509 Eh
Thermal correction to Energy 0.528749 Eh
Thermal correction to Enthalpy 0.529694 Eh
Thermal correction to Gibbs Free Energy 0.446939 Eh
Sum of electronic and zero-point Energies -1872.185752 Eh
Sum of electronic and thermal Energies -1872.158511 Eh
Sum of electronic and thermal Enthalpies -1872.157567 Eh
Sum of electronic and thermal Free Energies -1872.240321 Eh

Spin

S^2

S**2 before annihilation = 0.8910

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8621 -157.8953 -275.1717 50.0547 0.0014 0.0012

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