GENERAL INFO

Title: chlozolinate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397593
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: -1853.67156704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 1.0801 -0.4538 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3062 -136.6286 -139.0010 -2.9608 6.4543 -13.6512

JOB |

Energies

Energy Value Units
SCF Done: -1853.67156704 Eh
Zero-point correction 0.227311 Eh
Thermal correction to Energy 0.247169 Eh
Thermal correction to Enthalpy 0.248113 Eh
Thermal correction to Gibbs Free Energy 0.176230 Eh
Sum of electronic and zero-point Energies -1853.444256 Eh
Sum of electronic and thermal Energies -1853.424399 Eh
Sum of electronic and thermal Enthalpies -1853.423454 Eh
Sum of electronic and thermal Free Energies -1853.495337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 1.0801 -0.4538 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3062 -136.6286 -139.0010 -2.9608 6.4543 -13.6512

JOB |

Energies

Energy Value Units
SCF Done: -1853.67156704 Eh

Energy Value Units
HF -1853.671567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 1.0801 -0.4538 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3062 -136.6286 -139.0010 -2.9608 6.4543 -13.6512

JOB |

Energies

Energy Value Units
SCF Done: -1853.67156704 Eh

Energy Value Units
HF -1853.671567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 1.0801 -0.4538 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3062 -136.6286 -139.0010 -2.9608 6.4543 -13.6512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1853.74855247 Eh

Energy Value Units
HF -1853.7485525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4454 1.0063 -0.4845 1.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1822 -136.1924 -138.3979 -2.6722 6.4754 -13.3678

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