GENERAL INFO

Title: G32_G89_charge1_mult4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193453
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 4

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: -1872.63661995 Eh

Spin

S^2

S**2 before annihilation = 3.9433

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0022 0.0003 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1240 -158.4543 -275.2609 68.0559 0.0015 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1872.63661995 Eh
Zero-point correction 0.495310 Eh
Thermal correction to Energy 0.522726 Eh
Thermal correction to Enthalpy 0.523670 Eh
Thermal correction to Gibbs Free Energy 0.440228 Eh
Sum of electronic and zero-point Energies -1872.141310 Eh
Sum of electronic and thermal Energies -1872.113894 Eh
Sum of electronic and thermal Enthalpies -1872.112950 Eh
Sum of electronic and thermal Free Energies -1872.196392 Eh

Spin

S^2

S**2 before annihilation = 3.9433

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0022 0.0003 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1240 -158.4542 -275.2609 68.0559 0.0015 0.0012

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