GENERAL INFO

Title: Spiropidion_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347141
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27ClN2O5
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: -1762.76497736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5506 6.6856 1.5301 8.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0037 -189.7642 -171.3278 -18.4941 6.2010 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -1762.76497736 Eh
Zero-point correction 0.457789 Eh
Thermal correction to Energy 0.487273 Eh
Thermal correction to Enthalpy 0.488217 Eh
Thermal correction to Gibbs Free Energy 0.396801 Eh
Sum of electronic and zero-point Energies -1762.307189 Eh
Sum of electronic and thermal Energies -1762.277705 Eh
Sum of electronic and thermal Enthalpies -1762.276760 Eh
Sum of electronic and thermal Free Energies -1762.368177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5506 6.6856 1.5301 8.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0037 -189.7641 -171.3278 -18.4941 6.2010 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -1762.76497736 Eh

Energy Value Units
HF -1762.7649774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5506 6.6856 1.5301 8.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0037 -189.7641 -171.3278 -18.4941 6.2010 1.8570

JOB |

Energies

Energy Value Units
SCF Done: -1762.76497736 Eh

Energy Value Units
HF -1762.7649774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5506 6.6856 1.5301 8.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0037 -189.7641 -171.3278 -18.4941 6.2010 1.8570

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.85651698 Eh

Energy Value Units
HF -1762.856517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6060 6.6479 1.5951 8.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2561 -189.3415 -171.2591 -18.1584 5.8078 1.9988

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