GENERAL INFO

Title: chlozolinate_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270750
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

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 1.3296 0.3206 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1890 -132.7684 -141.7303 3.4294 5.6452 13.4237

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184040 Eh
Zero-point correction 0.227063 Eh
Thermal correction to Energy 0.247060 Eh
Thermal correction to Enthalpy 0.248004 Eh
Thermal correction to Gibbs Free Energy 0.175556 Eh
Sum of electronic and zero-point Energies -1853.444778 Eh
Sum of electronic and thermal Energies -1853.424780 Eh
Sum of electronic and thermal Enthalpies -1853.423836 Eh
Sum of electronic and thermal Free Energies -1853.496284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 1.3296 0.3206 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1890 -132.7684 -141.7303 3.4294 5.6452 13.4237

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184040 Eh

Energy Value Units
HF -1853.6718404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 1.3296 0.3206 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1890 -132.7684 -141.7303 3.4294 5.6452 13.4237

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184040 Eh

Energy Value Units
HF -1853.6718404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 1.3296 0.3206 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1890 -132.7684 -141.7303 3.4294 5.6452 13.4237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74883557 Eh

Energy Value Units
HF -1853.7488356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 1.2648 0.3717 1.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0959 -132.3488 -141.0335 3.1680 5.7236 13.1821

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