GENERAL INFO

Title: Spiropidion_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347140
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: -1762.76492522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5005 4.6593 1.1428 8.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8603 -188.5276 -170.9997 22.8365 -5.7244 2.3029

JOB |

Energies

Energy Value Units
SCF Done: -1762.76492522 Eh
Zero-point correction 0.457793 Eh
Thermal correction to Energy 0.487320 Eh
Thermal correction to Enthalpy 0.488264 Eh
Thermal correction to Gibbs Free Energy 0.396546 Eh
Sum of electronic and zero-point Energies -1762.307133 Eh
Sum of electronic and thermal Energies -1762.277605 Eh
Sum of electronic and thermal Enthalpies -1762.276661 Eh
Sum of electronic and thermal Free Energies -1762.368379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5005 4.6593 1.1428 8.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8603 -188.5276 -170.9997 22.8365 -5.7244 2.3029

JOB |

Energies

Energy Value Units
SCF Done: -1762.76492522 Eh

Energy Value Units
HF -1762.7649252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5005 4.6593 1.1428 8.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8603 -188.5276 -170.9997 22.8365 -5.7244 2.3029

JOB |

Energies

Energy Value Units
SCF Done: -1762.76492522 Eh

Energy Value Units
HF -1762.7649252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5005 4.6593 1.1428 8.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8603 -188.5276 -170.9997 22.8365 -5.7244 2.3029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1762.85666190 Eh

Energy Value Units
HF -1762.8566619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5189 4.7127 1.2246 8.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3252 -188.0454 -170.9680 22.1240 -5.4160 2.4117

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