GENERAL INFO

Title: Spiropidion_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347137
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: -1762.76321521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9084 4.5761 1.0142 9.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1896 -181.0759 -170.2821 -21.6434 4.9341 -0.0712

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Energies

Energy Value Units
SCF Done: -1762.76321521 Eh
Zero-point correction 0.457514 Eh
Thermal correction to Energy 0.487247 Eh
Thermal correction to Enthalpy 0.488191 Eh
Thermal correction to Gibbs Free Energy 0.395304 Eh
Sum of electronic and zero-point Energies -1762.305701 Eh
Sum of electronic and thermal Energies -1762.275968 Eh
Sum of electronic and thermal Enthalpies -1762.275024 Eh
Sum of electronic and thermal Free Energies -1762.367911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9084 4.5761 1.0142 9.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1896 -181.0759 -170.2821 -21.6434 4.9341 -0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1762.76321521 Eh

Energy Value Units
HF -1762.7632152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9084 4.5761 1.0142 9.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1896 -181.0759 -170.2821 -21.6434 4.9341 -0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1762.76321521 Eh

Energy Value Units
HF -1762.7632152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9084 4.5761 1.0142 9.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1896 -181.0759 -170.2821 -21.6434 4.9341 -0.0712

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1762.85483840 Eh

Energy Value Units
HF -1762.8548384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9256 4.6327 1.1011 9.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5557 -180.6671 -170.3047 -20.9482 4.6574 0.0938

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