GENERAL INFO

Title: Spirodiclofen_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347168
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H24Cl2O4
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: -2036.45556353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 10.5430 -4.2770 11.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1166 -192.7899 -173.2623 5.8407 0.3874 -3.9124

JOB |

Energies

Energy Value Units
SCF Done: -2036.45556353 Eh
Zero-point correction 0.411248 Eh
Thermal correction to Energy 0.437377 Eh
Thermal correction to Enthalpy 0.438321 Eh
Thermal correction to Gibbs Free Energy 0.354406 Eh
Sum of electronic and zero-point Energies -2036.044316 Eh
Sum of electronic and thermal Energies -2036.018187 Eh
Sum of electronic and thermal Enthalpies -2036.017242 Eh
Sum of electronic and thermal Free Energies -2036.101157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 10.5430 -4.2770 11.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1166 -192.7899 -173.2623 5.8407 0.3874 -3.9124

JOB |

Energies

Energy Value Units
SCF Done: -2036.45556353 Eh

Energy Value Units
HF -2036.4555635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 10.5430 -4.2770 11.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1166 -192.7899 -173.2623 5.8407 0.3874 -3.9124

JOB |

Energies

Energy Value Units
SCF Done: -2036.45556353 Eh

Energy Value Units
HF -2036.4555635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 10.5430 -4.2770 11.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1166 -192.7899 -173.2623 5.8407 0.3874 -3.9124

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.53990122 Eh

Energy Value Units
HF -2036.5399012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3235 10.4422 -4.3034 11.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8095 -191.9975 -172.9793 5.6712 0.3352 -3.8872

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