GENERAL INFO

Title: G32_G89_OOH61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193319
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: -2023.61329463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5090 0.6954 -2.6448 12.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9458 -199.3442 -284.7262 -42.6207 -4.5610 16.9810

JOB |

Energies

Energy Value Units
SCF Done: -2023.61329463 Eh
Zero-point correction 0.523608 Eh
Thermal correction to Energy 0.553311 Eh
Thermal correction to Enthalpy 0.554255 Eh
Thermal correction to Gibbs Free Energy 0.466645 Eh
Sum of electronic and zero-point Energies -2023.089687 Eh
Sum of electronic and thermal Energies -2023.059984 Eh
Sum of electronic and thermal Enthalpies -2023.059040 Eh
Sum of electronic and thermal Free Energies -2023.146650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5090 0.6954 -2.6448 12.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9458 -199.3442 -284.7262 -42.6206 -4.5610 16.9810

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