GENERAL INFO

Title: fthalide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/267091
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2297.54127941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 -3.6299 -0.0016 5.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9239 -98.3520 -104.5534 -2.0966 -0.0061 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2297.54127941 Eh
Zero-point correction 0.082582 Eh
Thermal correction to Energy 0.094743 Eh
Thermal correction to Enthalpy 0.095688 Eh
Thermal correction to Gibbs Free Energy 0.042619 Eh
Sum of electronic and zero-point Energies -2297.458697 Eh
Sum of electronic and thermal Energies -2297.446536 Eh
Sum of electronic and thermal Enthalpies -2297.445592 Eh
Sum of electronic and thermal Free Energies -2297.498660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 -3.6299 -0.0016 5.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9239 -98.3520 -104.5534 -2.0966 -0.0061 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2297.54127941 Eh

Energy Value Units
HF -2297.5412794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 -3.6299 -0.0016 5.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9239 -98.3520 -104.5534 -2.0966 -0.0061 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2297.54127941 Eh

Energy Value Units
HF -2297.5412794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 -3.6299 -0.0016 5.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9239 -98.3520 -104.5534 -2.0966 -0.0061 0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.59675181 Eh

Energy Value Units
HF -2297.5967518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5173 -3.6504 -0.0016 5.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9334 -98.1596 -103.9379 -2.4200 -0.0060 0.0005

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