GENERAL INFO

Title: 24-DB_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378202
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: -1533.41859968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8505 1.5199 -0.3366 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7359 -91.5890 -109.1695 2.7842 3.2238 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -1533.41859968 Eh
Zero-point correction 0.185538 Eh
Thermal correction to Energy 0.200028 Eh
Thermal correction to Enthalpy 0.200972 Eh
Thermal correction to Gibbs Free Energy 0.141445 Eh
Sum of electronic and zero-point Energies -1533.233062 Eh
Sum of electronic and thermal Energies -1533.218571 Eh
Sum of electronic and thermal Enthalpies -1533.217627 Eh
Sum of electronic and thermal Free Energies -1533.277154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8505 1.5199 -0.3366 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7359 -91.5890 -109.1695 2.7842 3.2238 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -1533.41859968 Eh

Energy Value Units
HF -1533.4185997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8505 1.5199 -0.3366 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7359 -91.5890 -109.1695 2.7842 3.2238 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -1533.41859968 Eh

Energy Value Units
HF -1533.4185997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8505 1.5199 -0.3366 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7359 -91.5890 -109.1695 2.7842 3.2238 0.0473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.47153835 Eh

Energy Value Units
HF -1533.4715384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 1.5101 -0.4721 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6871 -91.5614 -108.4456 2.6882 3.4592 0.0493

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