GENERAL INFO

Title: propanil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403066
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: -1398.97476733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3614 -4.6643 0.0044 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1309 -86.5972 -92.6917 -7.4280 0.0193 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1398.97476733 Eh
Zero-point correction 0.163783 Eh
Thermal correction to Energy 0.175823 Eh
Thermal correction to Enthalpy 0.176767 Eh
Thermal correction to Gibbs Free Energy 0.123971 Eh
Sum of electronic and zero-point Energies -1398.810984 Eh
Sum of electronic and thermal Energies -1398.798944 Eh
Sum of electronic and thermal Enthalpies -1398.798000 Eh
Sum of electronic and thermal Free Energies -1398.850796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3614 -4.6643 0.0044 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1309 -86.5972 -92.6917 -7.4280 0.0193 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1398.97476733 Eh

Energy Value Units
HF -1398.9747673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3614 -4.6643 0.0044 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1309 -86.5972 -92.6917 -7.4280 0.0193 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1398.97476733 Eh

Energy Value Units
HF -1398.9747673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3614 -4.6643 0.0044 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1309 -86.5972 -92.6917 -7.4280 0.0193 -0.0007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.01883874 Eh

Energy Value Units
HF -1399.0188387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3309 -4.5410 0.0041 5.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9537 -86.5938 -92.2032 -7.3780 0.0181 -0.0008

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