GENERAL INFO

Title: chlozolinate_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270748
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: -1853.67171329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 0.7978 -1.2144 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1866 -130.1524 -144.4340 5.7207 -0.8467 -12.8906

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171329 Eh
Zero-point correction 0.227073 Eh
Thermal correction to Energy 0.247066 Eh
Thermal correction to Enthalpy 0.248010 Eh
Thermal correction to Gibbs Free Energy 0.175558 Eh
Sum of electronic and zero-point Energies -1853.444640 Eh
Sum of electronic and thermal Energies -1853.424647 Eh
Sum of electronic and thermal Enthalpies -1853.423703 Eh
Sum of electronic and thermal Free Energies -1853.496156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 0.7978 -1.2144 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1866 -130.1524 -144.4340 5.7207 -0.8467 -12.8906

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171329 Eh

Energy Value Units
HF -1853.6717133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 0.7978 -1.2144 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1866 -130.1524 -144.4340 5.7207 -0.8467 -12.8906

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171329 Eh

Energy Value Units
HF -1853.6717133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 0.7978 -1.2144 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1866 -130.1524 -144.4340 5.7207 -0.8467 -12.8906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74869308 Eh

Energy Value Units
HF -1853.7486931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 0.8207 -1.1328 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0212 -129.9056 -143.6277 5.7100 -0.6151 -12.7087

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