GENERAL INFO

Title: G32_P109_VAC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193300
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 17 N 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1872.10829688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1917 -7.1627 0.0003 17.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5512 -144.5804 -272.9311 16.7324 -0.0047 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1872.10829688 Eh
Zero-point correction 0.492290 Eh
Thermal correction to Energy 0.519177 Eh
Thermal correction to Enthalpy 0.520121 Eh
Thermal correction to Gibbs Free Energy 0.438665 Eh
Sum of electronic and zero-point Energies -1871.616007 Eh
Sum of electronic and thermal Energies -1871.589120 Eh
Sum of electronic and thermal Enthalpies -1871.588176 Eh
Sum of electronic and thermal Free Energies -1871.669632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1917 -7.1627 0.0003 17.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5512 -144.5804 -272.9311 16.7324 -0.0047 -0.0025

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