GENERAL INFO

Title: G32_G89_OOH33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193324
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 19 N 2 O 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: -2023.57618932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2075 0.1797 -3.2337 9.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4897 -155.2247 -287.2922 -39.6273 -22.4341 6.1712

JOB |

Energies

Energy Value Units
SCF Done: -2023.57618932 Eh
Zero-point correction 0.522604 Eh
Thermal correction to Energy 0.552191 Eh
Thermal correction to Enthalpy 0.553136 Eh
Thermal correction to Gibbs Free Energy 0.466897 Eh
Sum of electronic and zero-point Energies -2023.053585 Eh
Sum of electronic and thermal Energies -2023.023998 Eh
Sum of electronic and thermal Enthalpies -2023.023054 Eh
Sum of electronic and thermal Free Energies -2023.109292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2076 0.1797 -3.2337 9.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4897 -155.2247 -287.2923 -39.6273 -22.4341 6.1712

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