GENERAL INFO

Title: barban_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370192
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: -1550.43406201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -2.1613 -0.0180 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4837 -101.4932 -112.5774 -11.1159 -0.0072 0.0153

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Energies

Energy Value Units
SCF Done: -1550.43406201 Eh
Zero-point correction 0.178392 Eh
Thermal correction to Energy 0.193942 Eh
Thermal correction to Enthalpy 0.194886 Eh
Thermal correction to Gibbs Free Energy 0.130413 Eh
Sum of electronic and zero-point Energies -1550.255670 Eh
Sum of electronic and thermal Energies -1550.240120 Eh
Sum of electronic and thermal Enthalpies -1550.239176 Eh
Sum of electronic and thermal Free Energies -1550.303649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -2.1613 -0.0180 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4838 -101.4932 -112.5774 -11.1159 -0.0072 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1550.43406201 Eh

Energy Value Units
HF -1550.434062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -2.1613 -0.0180 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4837 -101.4932 -112.5774 -11.1159 -0.0072 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1550.43406201 Eh

Energy Value Units
HF -1550.434062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4819 -2.1613 -0.0180 2.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4837 -101.4932 -112.5774 -11.1159 -0.0072 0.0153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1550.48956605 Eh

Energy Value Units
HF -1550.489566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 -2.2547 -0.0183 2.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8533 -101.3766 -112.0299 -11.2723 -0.0087 0.0151

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