GENERAL INFO

Title: P41_P710_charge1_mult2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193457
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 16 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: -1871.50360607 Eh

Spin

S^2

S**2 before annihilation = 0.9575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0088 -0.0000 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7260 -182.8517 -270.7544 -31.2712 0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1871.50360607 Eh
Zero-point correction 0.477956 Eh
Thermal correction to Energy 0.504619 Eh
Thermal correction to Enthalpy 0.505563 Eh
Thermal correction to Gibbs Free Energy 0.424308 Eh
Sum of electronic and zero-point Energies -1871.025650 Eh
Sum of electronic and thermal Energies -1870.998987 Eh
Sum of electronic and thermal Enthalpies -1870.998043 Eh
Sum of electronic and thermal Free Energies -1871.079298 Eh

Spin

S^2

S**2 before annihilation = 0.9575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0088 -0.0000 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7260 -182.8517 -270.7544 -31.2712 0.0005 0.0007

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