GENERAL INFO

Title: chlozolinate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397594
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: -1853.67140508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4558 0.5926 -1.1103 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1288 -133.8588 -141.9799 6.2289 -2.0087 -13.6484

JOB |

Energies

Energy Value Units
SCF Done: -1853.67140508 Eh
Zero-point correction 0.227310 Eh
Thermal correction to Energy 0.247171 Eh
Thermal correction to Enthalpy 0.248115 Eh
Thermal correction to Gibbs Free Energy 0.176181 Eh
Sum of electronic and zero-point Energies -1853.444095 Eh
Sum of electronic and thermal Energies -1853.424234 Eh
Sum of electronic and thermal Enthalpies -1853.423290 Eh
Sum of electronic and thermal Free Energies -1853.495224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4558 0.5926 -1.1103 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1288 -133.8588 -141.9799 6.2289 -2.0087 -13.6484

JOB |

Energies

Energy Value Units
SCF Done: -1853.67140508 Eh

Energy Value Units
HF -1853.6714051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4558 0.5926 -1.1103 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1288 -133.8588 -141.9799 6.2289 -2.0087 -13.6484

JOB |

Energies

Energy Value Units
SCF Done: -1853.67140508 Eh

Energy Value Units
HF -1853.6714051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4558 0.5926 -1.1103 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1288 -133.8588 -141.9799 6.2289 -2.0087 -13.6484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74838913 Eh

Energy Value Units
HF -1853.7483891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4533 0.6107 -1.0319 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9506 -133.6069 -141.2423 6.2050 -1.7607 -13.3913

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