GENERAL INFO

Title: dichlorprop_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378126
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: -1494.08613154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 -2.0506 -1.8327 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4965 -91.1334 -99.4575 -5.5817 -2.5854 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -1494.08613154 Eh
Zero-point correction 0.156257 Eh
Thermal correction to Energy 0.169746 Eh
Thermal correction to Enthalpy 0.170690 Eh
Thermal correction to Gibbs Free Energy 0.113942 Eh
Sum of electronic and zero-point Energies -1493.929874 Eh
Sum of electronic and thermal Energies -1493.916385 Eh
Sum of electronic and thermal Enthalpies -1493.915441 Eh
Sum of electronic and thermal Free Energies -1493.972189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 -2.0506 -1.8327 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4965 -91.1334 -99.4575 -5.5817 -2.5854 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -1494.08613154 Eh

Energy Value Units
HF -1494.0861315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 -2.0506 -1.8327 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4965 -91.1334 -99.4575 -5.5817 -2.5854 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -1494.08613154 Eh

Energy Value Units
HF -1494.0861315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 -2.0506 -1.8327 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4965 -91.1334 -99.4575 -5.5817 -2.5854 -0.7428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.13753574 Eh

Energy Value Units
HF -1494.1375357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2517 -1.9557 -1.8646 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4021 -90.9767 -99.0124 -5.4510 -2.7929 -0.6336

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