GENERAL INFO

Title: chloroneb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398533
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H8Cl2O2
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: -1380.67552060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 1.6549 1.5610 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3702 -76.2897 -86.2540 -10.5787 4.0697 -1.2165

JOB |

Energies

Energy Value Units
SCF Done: -1380.67552060 Eh
Zero-point correction 0.145336 Eh
Thermal correction to Energy 0.157466 Eh
Thermal correction to Enthalpy 0.158410 Eh
Thermal correction to Gibbs Free Energy 0.106246 Eh
Sum of electronic and zero-point Energies -1380.530185 Eh
Sum of electronic and thermal Energies -1380.518055 Eh
Sum of electronic and thermal Enthalpies -1380.517110 Eh
Sum of electronic and thermal Free Energies -1380.569275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 1.6549 1.5610 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3702 -76.2897 -86.2540 -10.5787 4.0697 -1.2165

JOB |

Energies

Energy Value Units
SCF Done: -1380.67552060 Eh

Energy Value Units
HF -1380.6755206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 1.6549 1.5610 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3702 -76.2897 -86.2540 -10.5787 4.0697 -1.2165

JOB |

Energies

Energy Value Units
SCF Done: -1380.67552060 Eh

Energy Value Units
HF -1380.6755206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 1.6549 1.5610 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3702 -76.2897 -86.2540 -10.5787 4.0697 -1.2165

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1380.72084955 Eh

Energy Value Units
HF -1380.7208496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 1.5663 1.4204 2.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9433 -76.6275 -85.7893 -10.3990 3.6525 -1.0919

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