GENERAL INFO

Title: chlozolinate_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
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: -1853.68726977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1694 4.3148 -1.6050 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9996 -152.2107 -137.0673 -8.4355 3.5269 14.1153

JOB |

Energies

Energy Value Units
SCF Done: -1853.68726977 Eh
Zero-point correction 0.226339 Eh
Thermal correction to Energy 0.246316 Eh
Thermal correction to Enthalpy 0.247260 Eh
Thermal correction to Gibbs Free Energy 0.174731 Eh
Sum of electronic and zero-point Energies -1853.460931 Eh
Sum of electronic and thermal Energies -1853.440954 Eh
Sum of electronic and thermal Enthalpies -1853.440010 Eh
Sum of electronic and thermal Free Energies -1853.512539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1694 4.3148 -1.6050 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9996 -152.2107 -137.0673 -8.4355 3.5269 14.1153

JOB |

Energies

Energy Value Units
SCF Done: -1853.68726977 Eh

Energy Value Units
HF -1853.6872698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1694 4.3148 -1.6050 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9996 -152.2107 -137.0673 -8.4355 3.5269 14.1153

JOB |

Energies

Energy Value Units
SCF Done: -1853.68726977 Eh

Energy Value Units
HF -1853.6872698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1694 4.3148 -1.6050 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9996 -152.2107 -137.0673 -8.4355 3.5269 14.1153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.76275015 Eh

Energy Value Units
HF -1853.7627502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2014 4.3111 -1.5133 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8989 -151.7391 -136.4150 -8.5742 3.3161 13.7553

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