GENERAL INFO

Title: spiroxamine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431855
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -912.519271973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 0.9320 2.5296 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6156 -140.0007 -136.2803 -0.6828 5.8080 -1.6276

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Energies

Energy Value Units
SCF Done: -912.519271973 Eh
Zero-point correction 0.512534 Eh
Thermal correction to Energy 0.535718 Eh
Thermal correction to Enthalpy 0.536662 Eh
Thermal correction to Gibbs Free Energy 0.460428 Eh
Sum of electronic and zero-point Energies -912.006738 Eh
Sum of electronic and thermal Energies -911.983554 Eh
Sum of electronic and thermal Enthalpies -911.982610 Eh
Sum of electronic and thermal Free Energies -912.058844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 0.9320 2.5296 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6156 -140.0007 -136.2803 -0.6828 5.8080 -1.6276

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Energies

Energy Value Units
SCF Done: -912.519271973 Eh

Energy Value Units
HF -912.519272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 0.9320 2.5296 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6156 -140.0007 -136.2804 -0.6828 5.8080 -1.6276

JOB |

Energies

Energy Value Units
SCF Done: -912.519271973 Eh

Energy Value Units
HF -912.519272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 0.9320 2.5296 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6156 -140.0007 -136.2804 -0.6828 5.8080 -1.6276

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -912.574590518 Eh

Energy Value Units
HF -912.5745905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 0.9071 2.4347 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8117 -139.7591 -136.1714 -0.4198 5.5243 -1.5398

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