GENERAL INFO

Title: P12_P109_charge0_mult3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193463
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: 0 3

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: -1871.66561262 Eh

Spin

S^2

S**2 before annihilation = 2.1255

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8873 -193.6733 -275.0990 32.2107 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1871.66561262 Eh
Zero-point correction 0.476508 Eh
Thermal correction to Energy 0.503347 Eh
Thermal correction to Enthalpy 0.504291 Eh
Thermal correction to Gibbs Free Energy 0.422207 Eh
Sum of electronic and zero-point Energies -1871.189105 Eh
Sum of electronic and thermal Energies -1871.162266 Eh
Sum of electronic and thermal Enthalpies -1871.161321 Eh
Sum of electronic and thermal Free Energies -1871.243406 Eh

Spin

S^2

S**2 before annihilation = 2.1255

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.8873 -193.6733 -275.0990 32.2107 -0.0003 -0.0005

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