GENERAL INFO

Title: spiroxamine_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431854
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: -912.519393278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -0.2315 0.5329 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8607 -143.2111 -134.6435 -4.8402 -2.6606 -3.1311

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Energies

Energy Value Units
SCF Done: -912.519393278 Eh
Zero-point correction 0.512851 Eh
Thermal correction to Energy 0.535983 Eh
Thermal correction to Enthalpy 0.536928 Eh
Thermal correction to Gibbs Free Energy 0.460345 Eh
Sum of electronic and zero-point Energies -912.006542 Eh
Sum of electronic and thermal Energies -911.983410 Eh
Sum of electronic and thermal Enthalpies -911.982466 Eh
Sum of electronic and thermal Free Energies -912.059048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -0.2315 0.5329 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8607 -143.2111 -134.6435 -4.8402 -2.6606 -3.1311

JOB |

Energies

Energy Value Units
SCF Done: -912.519393278 Eh

Energy Value Units
HF -912.5193933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -0.2315 0.5329 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8607 -143.2111 -134.6435 -4.8402 -2.6606 -3.1311

JOB |

Energies

Energy Value Units
SCF Done: -912.519393278 Eh

Energy Value Units
HF -912.5193933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5389 -0.2315 0.5329 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8607 -143.2111 -134.6435 -4.8402 -2.6606 -3.1311

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.574693728 Eh

Energy Value Units
HF -912.5746937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -0.2152 0.5191 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1400 -142.8211 -134.5906 -4.4243 -2.5348 -2.9621

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