GENERAL INFO

Title: propanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403067
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: -1398.97489778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8958 2.8086 -0.0021 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1794 -87.5244 -92.6786 11.6382 -0.0060 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1398.97489778 Eh
Zero-point correction 0.163847 Eh
Thermal correction to Energy 0.175895 Eh
Thermal correction to Enthalpy 0.176839 Eh
Thermal correction to Gibbs Free Energy 0.123997 Eh
Sum of electronic and zero-point Energies -1398.811051 Eh
Sum of electronic and thermal Energies -1398.799003 Eh
Sum of electronic and thermal Enthalpies -1398.798059 Eh
Sum of electronic and thermal Free Energies -1398.850901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8958 2.8086 -0.0021 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1794 -87.5244 -92.6786 11.6382 -0.0060 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1398.97489778 Eh

Energy Value Units
HF -1398.9748978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8958 2.8086 -0.0021 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1794 -87.5244 -92.6786 11.6382 -0.0060 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1398.97489778 Eh

Energy Value Units
HF -1398.9748978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8958 2.8086 -0.0021 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1794 -87.5244 -92.6786 11.6382 -0.0060 0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.01900746 Eh

Energy Value Units
HF -1399.0190075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8669 2.7496 -0.0020 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7844 -87.5447 -92.1868 11.3960 -0.0057 0.0001

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