GENERAL INFO

Title: aclonifen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375349
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9ClN2O3
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: -1258.24358203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7478 1.2953 -0.0002 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5368 -116.1692 -106.1709 -21.7091 0.0020 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1258.24358203 Eh
Zero-point correction 0.193688 Eh
Thermal correction to Energy 0.209084 Eh
Thermal correction to Enthalpy 0.210029 Eh
Thermal correction to Gibbs Free Energy 0.147448 Eh
Sum of electronic and zero-point Energies -1258.049894 Eh
Sum of electronic and thermal Energies -1258.034498 Eh
Sum of electronic and thermal Enthalpies -1258.033553 Eh
Sum of electronic and thermal Free Energies -1258.096134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7478 1.2953 -0.0002 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5368 -116.1692 -106.1709 -21.7091 0.0020 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1258.24358203 Eh

Energy Value Units
HF -1258.243582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7478 1.2953 -0.0002 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5368 -116.1692 -106.1709 -21.7091 0.0020 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1258.24358203 Eh

Energy Value Units
HF -1258.243582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7478 1.2953 -0.0002 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5368 -116.1692 -106.1709 -21.7091 0.0020 0.0013

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.30767756 Eh

Energy Value Units
HF -1258.3076776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5856 1.2945 -0.0002 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5310 -115.5569 -105.9226 -20.6613 0.0019 0.0013

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