GENERAL INFO

Title: chlozolinate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270749
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: -1853.67171328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.7984 -1.2145 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1883 -130.1469 -144.4365 5.7182 -0.8458 -12.8900

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171328 Eh
Zero-point correction 0.227072 Eh
Thermal correction to Energy 0.247065 Eh
Thermal correction to Enthalpy 0.248009 Eh
Thermal correction to Gibbs Free Energy 0.175560 Eh
Sum of electronic and zero-point Energies -1853.444641 Eh
Sum of electronic and thermal Energies -1853.424648 Eh
Sum of electronic and thermal Enthalpies -1853.423704 Eh
Sum of electronic and thermal Free Energies -1853.496153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.7984 -1.2145 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1883 -130.1469 -144.4365 5.7182 -0.8458 -12.8900

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171328 Eh

Energy Value Units
HF -1853.6717133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.7984 -1.2145 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1883 -130.1469 -144.4365 5.7182 -0.8458 -12.8900

JOB |

Energies

Energy Value Units
SCF Done: -1853.67171328 Eh

Energy Value Units
HF -1853.6717133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.7984 -1.2145 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1883 -130.1469 -144.4365 5.7182 -0.8458 -12.8900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74869205 Eh

Energy Value Units
HF -1853.748692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0627 0.8212 -1.1328 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0228 -129.9002 -143.6302 5.7074 -0.6142 -12.7081

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