GENERAL INFO

Title: barban_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370191
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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: -1550.43437931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 6.9046 -0.0020 7.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1550.43437931 Eh
Zero-point correction 0.178574 Eh
Thermal correction to Energy 0.194060 Eh
Thermal correction to Enthalpy 0.195004 Eh
Thermal correction to Gibbs Free Energy 0.131621 Eh
Sum of electronic and zero-point Energies -1550.255806 Eh
Sum of electronic and thermal Energies -1550.240319 Eh
Sum of electronic and thermal Enthalpies -1550.239375 Eh
Sum of electronic and thermal Free Energies -1550.302758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 6.9046 -0.0020 7.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1550.43437931 Eh

Energy Value Units
HF -1550.4343793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 6.9046 -0.0020 7.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1550.43437931 Eh

Energy Value Units
HF -1550.4343793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 6.9046 -0.0020 7.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1550.48993077 Eh

Energy Value Units
HF -1550.4899308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3114 6.9841 -0.0021 7.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3055 -97.3776 -112.0340 -8.9967 -0.0119 -0.0064

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