GENERAL INFO

Title: G32_G89_charge0_mult1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193456
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 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: 0 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: -1872.81500513 Eh

Mulliken charges

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
-168.5672 -214.8433 -279.6391 29.1119 -0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1872.81500513 Eh
Zero-point correction 0.499415 Eh
Thermal correction to Energy 0.526916 Eh
Thermal correction to Enthalpy 0.527860 Eh
Thermal correction to Gibbs Free Energy 0.445155 Eh
Sum of electronic and zero-point Energies -1872.315590 Eh
Sum of electronic and thermal Energies -1872.288089 Eh
Sum of electronic and thermal Enthalpies -1872.287145 Eh
Sum of electronic and thermal Free Energies -1872.369850 Eh

IR spectrum

Selected frequency:

Mulliken charges

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
-168.5673 -214.8432 -279.6391 29.1119 -0.0009 -0.0009

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