GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1u 1u
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23599
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C8H9NO3
Calculation type: Geometry optimization Minimum
Method(s): wB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -590.410677966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8164 2.1090 0.0423 7.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4511 -63.1488 -70.5715 0.1065 0.3979 2.5824

JOB |

Energies

Energy Value Units
SCF Done: -590.410677966 Eh
Zero-point correction 0.165610 Eh
Thermal correction to Energy 0.176540 Eh
Thermal correction to Enthalpy 0.177485 Eh
Thermal correction to Gibbs Free Energy 0.128260 Eh
Sum of electronic and zero-point Energies -590.245068 Eh
Sum of electronic and thermal Energies -590.234137 Eh
Sum of electronic and thermal Enthalpies -590.233193 Eh
Sum of electronic and thermal Free Energies -590.282418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8164 2.1090 0.0423 7.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4512 -63.1488 -70.5715 0.1065 0.3979 2.5824

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