GENERAL INFO

Title: clomeprop_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378149
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.66332015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 0.1582 1.4301 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8929 -128.7384 -139.5478 4.1941 -3.1394 -2.9021

JOB |

Energies

Energy Value Units
SCF Done: -1744.66332015 Eh
Zero-point correction 0.277047 Eh
Thermal correction to Energy 0.296904 Eh
Thermal correction to Enthalpy 0.297848 Eh
Thermal correction to Gibbs Free Energy 0.225778 Eh
Sum of electronic and zero-point Energies -1744.386273 Eh
Sum of electronic and thermal Energies -1744.366416 Eh
Sum of electronic and thermal Enthalpies -1744.365472 Eh
Sum of electronic and thermal Free Energies -1744.437542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 0.1582 1.4301 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8929 -128.7384 -139.5478 4.1941 -3.1394 -2.9021

JOB |

Energies

Energy Value Units
SCF Done: -1744.66332015 Eh

Energy Value Units
HF -1744.6633201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 0.1582 1.4301 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8929 -128.7384 -139.5478 4.1941 -3.1394 -2.9021

JOB |

Energies

Energy Value Units
SCF Done: -1744.66332015 Eh

Energy Value Units
HF -1744.6633201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 0.1582 1.4301 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8929 -128.7384 -139.5478 4.1941 -3.1394 -2.9021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.73182646 Eh

Energy Value Units
HF -1744.7318265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 0.2472 1.4767 1.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5850 -128.6551 -139.2276 4.2061 -3.0431 -2.5128

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