GENERAL INFO

Title: dichlorprop_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244925
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: -1494.08660034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 -0.3703 -0.0338 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1162 -100.3762 -91.2379 3.1937 0.4479 -2.1193

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660034 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 0.114109 Eh
Sum of electronic and zero-point Energies -1493.930206 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 -1493.972492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 -0.3703 -0.0338 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1162 -100.3762 -91.2379 3.1937 0.4479 -2.1193

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660034 Eh

Energy Value Units
HF -1494.0866003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 -0.3703 -0.0338 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1162 -100.3762 -91.2379 3.1937 0.4479 -2.1193

JOB |

Energies

Energy Value Units
SCF Done: -1494.08660034 Eh

Energy Value Units
HF -1494.0866003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 -0.3703 -0.0338 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1162 -100.3762 -91.2379 3.1937 0.4479 -2.1193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.13801048 Eh

Energy Value Units
HF -1494.1380105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8727 -0.2487 -0.0259 1.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1324 -100.1566 -90.8341 3.4013 0.4640 -2.0524

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