GENERAL INFO

Title: dichlobenil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372056
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1243.82999807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 8.2575 0.0005 8.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3544 -74.5236 -72.6677 0.0007 -0.0000 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1243.82999807 Eh
Zero-point correction 0.079462 Eh
Thermal correction to Energy 0.087967 Eh
Thermal correction to Enthalpy 0.088911 Eh
Thermal correction to Gibbs Free Energy 0.044944 Eh
Sum of electronic and zero-point Energies -1243.750536 Eh
Sum of electronic and thermal Energies -1243.742031 Eh
Sum of electronic and thermal Enthalpies -1243.741087 Eh
Sum of electronic and thermal Free Energies -1243.785054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 8.2575 0.0005 8.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3544 -74.5236 -72.6677 0.0007 -0.0000 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1243.82999807 Eh

Energy Value Units
HF -1243.8299981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 8.2575 0.0005 8.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3544 -74.5236 -72.6677 0.0007 -0.0000 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1243.82999807 Eh

Energy Value Units
HF -1243.8299981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 8.2575 0.0005 8.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3544 -74.5236 -72.6677 0.0007 -0.0000 -0.0020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.86347710 Eh

Energy Value Units
HF -1243.8634771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 8.2779 0.0006 8.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1458 -74.5031 -72.2819 0.0007 -0.0000 -0.0021

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