GENERAL INFO

Title: Spiropidion_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347139
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: -1762.76325978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9972 6.9593 1.2976 9.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9245 -183.3785 -170.7084 18.1485 -5.1227 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -1762.76325978 Eh
Zero-point correction 0.457606 Eh
Thermal correction to Energy 0.487254 Eh
Thermal correction to Enthalpy 0.488198 Eh
Thermal correction to Gibbs Free Energy 0.395585 Eh
Sum of electronic and zero-point Energies -1762.305654 Eh
Sum of electronic and thermal Energies -1762.276006 Eh
Sum of electronic and thermal Enthalpies -1762.275062 Eh
Sum of electronic and thermal Free Energies -1762.367675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9972 6.9593 1.2976 9.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9245 -183.3785 -170.7084 18.1485 -5.1227 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -1762.76325978 Eh

Energy Value Units
HF -1762.7632598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9972 6.9593 1.2976 9.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9245 -183.3785 -170.7084 18.1485 -5.1227 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -1762.76325978 Eh

Energy Value Units
HF -1762.7632598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9972 6.9593 1.2976 9.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9245 -183.3785 -170.7084 18.1485 -5.1227 -0.1893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.85469289 Eh

Energy Value Units
HF -1762.8546929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0439 6.9224 1.3713 9.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1729 -182.9621 -170.6812 17.8566 -4.7724 0.0072

Report data Creative Commons License
This HTML file Creative Commons License