GENERAL INFO

Title: 24-DB_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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: -1533.41848351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -2.1094 1.1307 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1698 -94.9548 -105.5408 3.9249 7.6948 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -1533.41848351 Eh
Zero-point correction 0.185537 Eh
Thermal correction to Energy 0.200265 Eh
Thermal correction to Enthalpy 0.201210 Eh
Thermal correction to Gibbs Free Energy 0.140084 Eh
Sum of electronic and zero-point Energies -1533.232946 Eh
Sum of electronic and thermal Energies -1533.218218 Eh
Sum of electronic and thermal Enthalpies -1533.217274 Eh
Sum of electronic and thermal Free Energies -1533.278400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -2.1094 1.1307 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1698 -94.9548 -105.5408 3.9249 7.6948 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -1533.41848351 Eh

Energy Value Units
HF -1533.4184835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -2.1094 1.1307 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1698 -94.9548 -105.5408 3.9249 7.6948 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -1533.41848351 Eh

Energy Value Units
HF -1533.4184835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -2.1094 1.1307 2.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1698 -94.9548 -105.5408 3.9249 7.6948 -0.8471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.47178461 Eh

Energy Value Units
HF -1533.4717846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8345 -2.0184 1.1337 2.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4431 -94.9895 -104.8702 3.9339 7.7621 -0.7329

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