GENERAL INFO

Title: Spirodiclofen_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347176
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2036.46690852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0906 8.1530 1.7459 8.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6342 -190.3732 -175.1273 -5.8595 -2.7966 1.1786

JOB |

Energies

Energy Value Units
SCF Done: -2036.46690852 Eh
Zero-point correction 0.411644 Eh
Thermal correction to Energy 0.437831 Eh
Thermal correction to Enthalpy 0.438775 Eh
Thermal correction to Gibbs Free Energy 0.353885 Eh
Sum of electronic and zero-point Energies -2036.055265 Eh
Sum of electronic and thermal Energies -2036.029078 Eh
Sum of electronic and thermal Enthalpies -2036.028134 Eh
Sum of electronic and thermal Free Energies -2036.113024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0906 8.1530 1.7459 8.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6342 -190.3732 -175.1273 -5.8594 -2.7966 1.1786

JOB |

Energies

Energy Value Units
SCF Done: -2036.46690852 Eh

Energy Value Units
HF -2036.4669085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0906 8.1530 1.7459 8.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6342 -190.3732 -175.1273 -5.8595 -2.7966 1.1786

JOB |

Energies

Energy Value Units
SCF Done: -2036.46690852 Eh

Energy Value Units
HF -2036.4669085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0906 8.1530 1.7459 8.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6342 -190.3732 -175.1273 -5.8595 -2.7966 1.1786

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.55159294 Eh

Energy Value Units
HF -2036.5515929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1533 8.0548 1.8034 8.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2977 -189.5738 -174.8171 -5.6943 -2.7267 1.1554

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