GENERAL INFO

Title: dichlorprop_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244929
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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: -1494.08660038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 -0.3702 -0.0341 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660038 Eh
Zero-point correction 0.156395 Eh
Thermal correction to Energy 0.169877 Eh
Thermal correction to Enthalpy 0.170822 Eh
Thermal correction to Gibbs Free Energy 0.114110 Eh
Sum of electronic and zero-point Energies -1493.930205 Eh
Sum of electronic and thermal Energies -1493.916723 Eh
Sum of electronic and thermal Enthalpies -1493.915779 Eh
Sum of electronic and thermal Free Energies -1493.972490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 -0.3702 -0.0341 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660038 Eh

Energy Value Units
HF -1494.0866004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 -0.3702 -0.0341 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660038 Eh

Energy Value Units
HF -1494.0866004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 -0.3702 -0.0341 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.13801041 Eh

Energy Value Units
HF -1494.1380104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8730 -0.2486 -0.0265 1.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1238 -100.1709 -90.8230 3.4020 0.4504 -2.0298

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