GENERAL INFO

Title: G32_P109_charge0_mult4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193451
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 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: -1872.20327501 Eh

Spin

S^2

S**2 before annihilation = 3.8837

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6897 -3.1996 0.0001 7.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9011 -194.5588 -277.4514 -3.2627 -0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1872.20327501 Eh
Zero-point correction 0.484065 Eh
Thermal correction to Energy 0.511886 Eh
Thermal correction to Enthalpy 0.512831 Eh
Thermal correction to Gibbs Free Energy 0.428302 Eh
Sum of electronic and zero-point Energies -1871.719210 Eh
Sum of electronic and thermal Energies -1871.691389 Eh
Sum of electronic and thermal Enthalpies -1871.690444 Eh
Sum of electronic and thermal Free Energies -1871.774973 Eh

Spin

S^2

S**2 before annihilation = 3.8837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6897 -3.1996 0.0001 7.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9011 -194.5588 -277.4514 -3.2627 -0.0011 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License