GENERAL INFO

Title: 24-DB_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245007
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: -1533.42017933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3679 -0.8108 -0.9153 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -104.1433 -97.6556 2.8434 -0.1444 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1533.42017933 Eh
Zero-point correction 0.185907 Eh
Thermal correction to Energy 0.200444 Eh
Thermal correction to Enthalpy 0.201388 Eh
Thermal correction to Gibbs Free Energy 0.140905 Eh
Sum of electronic and zero-point Energies -1533.234272 Eh
Sum of electronic and thermal Energies -1533.219735 Eh
Sum of electronic and thermal Enthalpies -1533.218791 Eh
Sum of electronic and thermal Free Energies -1533.279274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3679 -0.8108 -0.9153 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -104.1433 -97.6556 2.8434 -0.1444 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1533.42017933 Eh

Energy Value Units
HF -1533.4201793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3679 -0.8108 -0.9153 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -104.1433 -97.6556 2.8434 -0.1444 2.5413

JOB |

Energies

Energy Value Units
SCF Done: -1533.42017933 Eh

Energy Value Units
HF -1533.4201793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3679 -0.8108 -0.9153 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8225 -104.1433 -97.6556 2.8434 -0.1444 2.5413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.47328281 Eh

Energy Value Units
HF -1533.4732828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4118 -0.6892 -0.9250 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6597 -103.9169 -97.3078 3.0921 -0.0845 2.5092

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