GENERAL INFO

Title: fthalide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400237
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H2Cl4O2
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: -2297.54667107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2990 -3.3469 0.0031 5.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9760 -98.5699 -104.6404 -1.8553 0.0110 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2297.54667107 Eh
Zero-point correction 0.082750 Eh
Thermal correction to Energy 0.094900 Eh
Thermal correction to Enthalpy 0.095844 Eh
Thermal correction to Gibbs Free Energy 0.042815 Eh
Sum of electronic and zero-point Energies -2297.463921 Eh
Sum of electronic and thermal Energies -2297.451771 Eh
Sum of electronic and thermal Enthalpies -2297.450827 Eh
Sum of electronic and thermal Free Energies -2297.503856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2990 -3.3469 0.0031 5.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9760 -98.5699 -104.6404 -1.8553 0.0110 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2297.54667107 Eh

Energy Value Units
HF -2297.5466711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2990 -3.3469 0.0031 5.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9760 -98.5699 -104.6404 -1.8553 0.0110 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2297.54667107 Eh

Energy Value Units
HF -2297.5466711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2990 -3.3469 0.0031 5.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9760 -98.5699 -104.6404 -1.8553 0.0110 -0.0015

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.60235547 Eh

Energy Value Units
HF -2297.6023555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1739 -3.3614 0.0030 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9205 -98.3622 -104.0327 -2.1665 0.0108 -0.0014

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