GENERAL INFO

Title: G32_P109_OH108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193446
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mates Torres, Eric
Formula: C 46 H 18 N 2 O 1
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: -1947.92597982 Eh

Spin

S^2

S**2 before annihilation = 0.9146

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7835 7.3156 0.0259 24.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6245 -148.0355 -275.4464 -29.5127 -4.7272 -2.0866

JOB |

Energies

Energy Value Units
SCF Done: -1947.92597982 Eh
Zero-point correction 0.507517 Eh
Thermal correction to Energy 0.535860 Eh
Thermal correction to Enthalpy 0.536804 Eh
Thermal correction to Gibbs Free Energy 0.451995 Eh
Sum of electronic and zero-point Energies -1947.418462 Eh
Sum of electronic and thermal Energies -1947.390120 Eh
Sum of electronic and thermal Enthalpies -1947.389176 Eh
Sum of electronic and thermal Free Energies -1947.473985 Eh

Spin

S^2

S**2 before annihilation = 0.9146

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.7835 7.3157 0.0259 24.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6245 -148.0355 -275.4464 -29.5127 -4.7272 -2.0866

Report data Creative Commons License
This HTML file Creative Commons License