GENERAL INFO

Title: spiroxamine_CONF405_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431857
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

JOB |

Energies

Energy Value Units
SCF Done: -912.517862492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.5434 -2.5292 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6991 -141.4736 -135.0011 3.0423 -2.4400 0.3620

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Energies

Energy Value Units
SCF Done: -912.517862492 Eh
Zero-point correction 0.512480 Eh
Thermal correction to Energy 0.534757 Eh
Thermal correction to Enthalpy 0.535701 Eh
Thermal correction to Gibbs Free Energy 0.462393 Eh
Sum of electronic and zero-point Energies -912.005383 Eh
Sum of electronic and thermal Energies -911.983106 Eh
Sum of electronic and thermal Enthalpies -911.982161 Eh
Sum of electronic and thermal Free Energies -912.055469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.5434 -2.5292 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6991 -141.4736 -135.0011 3.0423 -2.4400 0.3620

JOB |

Energies

Energy Value Units
SCF Done: -912.517862491 Eh

Energy Value Units
HF -912.5178625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.5434 -2.5292 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6991 -141.4736 -135.0011 3.0423 -2.4400 0.3620

JOB |

Energies

Energy Value Units
SCF Done: -912.517862491 Eh

Energy Value Units
HF -912.5178625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 -0.5434 -2.5292 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6991 -141.4736 -135.0011 3.0423 -2.4400 0.3620

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.573277809 Eh

Energy Value Units
HF -912.5732778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0004 -0.5343 -2.4310 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1625 -141.2037 -134.9329 2.7511 -2.3108 0.3923

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