GENERAL INFO

Title: chlozolinate_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397596
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: -1853.67184041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1010 1.3287 0.3206 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184041 Eh
Zero-point correction 0.227063 Eh
Thermal correction to Energy 0.247061 Eh
Thermal correction to Enthalpy 0.248005 Eh
Thermal correction to Gibbs Free Energy 0.175556 Eh
Sum of electronic and zero-point Energies -1853.444777 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
1.1010 1.3287 0.3206 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184041 Eh

Energy Value Units
HF -1853.6718404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1010 1.3287 0.3206 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236

JOB |

Energies

Energy Value Units
SCF Done: -1853.67184041 Eh

Energy Value Units
HF -1853.6718404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1010 1.3287 0.3206 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1815 -132.7731 -141.7310 3.4299 5.6521 13.4236

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74883615 Eh

Energy Value Units
HF -1853.7488362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 1.2639 0.3718 1.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0886 -132.3534 -141.0341 3.1685 5.7304 13.1821

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