GENERAL INFO

Title: 24-DB_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378204
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: -1533.41877997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1646 -0.2276 0.2533 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9719 -104.7309 -101.8897 2.3584 0.4179 1.4845

JOB |

Energies

Energy Value Units
SCF Done: -1533.41877997 Eh
Zero-point correction 0.186253 Eh
Thermal correction to Energy 0.200627 Eh
Thermal correction to Enthalpy 0.201571 Eh
Thermal correction to Gibbs Free Energy 0.142429 Eh
Sum of electronic and zero-point Energies -1533.232527 Eh
Sum of electronic and thermal Energies -1533.218153 Eh
Sum of electronic and thermal Enthalpies -1533.217209 Eh
Sum of electronic and thermal Free Energies -1533.276351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1646 -0.2276 0.2533 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9719 -104.7309 -101.8897 2.3584 0.4179 1.4845

JOB |

Energies

Energy Value Units
SCF Done: -1533.41877997 Eh

Energy Value Units
HF -1533.41878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1646 -0.2276 0.2533 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9719 -104.7309 -101.8897 2.3584 0.4179 1.4845

JOB |

Energies

Energy Value Units
SCF Done: -1533.41877997 Eh

Energy Value Units
HF -1533.41878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1646 -0.2276 0.2533 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9719 -104.7309 -101.8897 2.3584 0.4179 1.4845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.47198716 Eh

Energy Value Units
HF -1533.4719872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1746 -0.1090 0.2601 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6555 -104.4465 -101.4738 2.1708 0.2403 1.4002

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