GENERAL INFO

Title: dichlobenil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372057
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H3Cl2N
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: -1243.83554771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.8398 -0.0000 7.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2243 -74.4556 -72.6496 0.0005 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1243.83554771 Eh
Zero-point correction 0.079563 Eh
Thermal correction to Energy 0.088076 Eh
Thermal correction to Enthalpy 0.089020 Eh
Thermal correction to Gibbs Free Energy 0.045004 Eh
Sum of electronic and zero-point Energies -1243.755985 Eh
Sum of electronic and thermal Energies -1243.747472 Eh
Sum of electronic and thermal Enthalpies -1243.746528 Eh
Sum of electronic and thermal Free Energies -1243.790544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.8398 -0.0000 7.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2243 -74.4556 -72.6496 0.0005 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1243.83554771 Eh

Energy Value Units
HF -1243.8355477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.8398 -0.0000 7.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2243 -74.4556 -72.6496 0.0005 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1243.83554771 Eh

Energy Value Units
HF -1243.8355477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.8398 -0.0000 7.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2243 -74.4556 -72.6496 0.0005 0.0000 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.86908527 Eh

Energy Value Units
HF -1243.8690853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.8400 0.0000 7.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0270 -74.4376 -72.2627 0.0005 0.0000 -0.0003

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