GENERAL INFO

Title: propanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403068
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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: -1398.97491275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8615 2.7858 -0.1264 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0499 -87.6568 -92.6940 -11.5992 0.4656 -0.2231

JOB |

Energies

Energy Value Units
SCF Done: -1398.97491275 Eh
Zero-point correction 0.163959 Eh
Thermal correction to Energy 0.176866 Eh
Thermal correction to Enthalpy 0.177811 Eh
Thermal correction to Gibbs Free Energy 0.121954 Eh
Sum of electronic and zero-point Energies -1398.810954 Eh
Sum of electronic and thermal Energies -1398.798046 Eh
Sum of electronic and thermal Enthalpies -1398.797102 Eh
Sum of electronic and thermal Free Energies -1398.852959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8615 2.7858 -0.1264 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0499 -87.6568 -92.6940 -11.5992 0.4656 -0.2231

JOB |

Energies

Energy Value Units
SCF Done: -1398.97491275 Eh

Energy Value Units
HF -1398.9749127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8615 2.7858 -0.1264 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0499 -87.6568 -92.6940 -11.5992 0.4656 -0.2231

JOB |

Energies

Energy Value Units
SCF Done: -1398.97491275 Eh

Energy Value Units
HF -1398.9749127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8615 2.7858 -0.1264 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0499 -87.6568 -92.6940 -11.5992 0.4656 -0.2231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.01892311 Eh

Energy Value Units
HF -1399.0189231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8304 2.7306 -0.1193 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6818 -87.6692 -92.2083 -11.3676 0.4364 -0.2185

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