GENERAL INFO

Title: clomeprop_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378146
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.66309840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7925 -0.6190 0.5697 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8516 -130.7047 -142.3001 9.8672 -0.2923 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -1744.66309840 Eh
Zero-point correction 0.276966 Eh
Thermal correction to Energy 0.296870 Eh
Thermal correction to Enthalpy 0.297815 Eh
Thermal correction to Gibbs Free Energy 0.225328 Eh
Sum of electronic and zero-point Energies -1744.386132 Eh
Sum of electronic and thermal Energies -1744.366228 Eh
Sum of electronic and thermal Enthalpies -1744.365284 Eh
Sum of electronic and thermal Free Energies -1744.437770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7925 -0.6190 0.5697 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8516 -130.7047 -142.3001 9.8672 -0.2923 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -1744.66309840 Eh

Energy Value Units
HF -1744.6630984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7925 -0.6190 0.5697 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8516 -130.7047 -142.3001 9.8672 -0.2923 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -1744.66309840 Eh

Energy Value Units
HF -1744.6630984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7925 -0.6190 0.5697 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8516 -130.7047 -142.3001 9.8672 -0.2923 0.8222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.73122951 Eh

Energy Value Units
HF -1744.7312295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7441 -0.6130 0.6058 1.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9718 -130.8621 -141.5519 9.5920 -0.2373 0.9092

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