GENERAL INFO

Title: aclonifen_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375348
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: -1258.24202480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 1.1326 0.1373 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8145 -106.0313 -109.0462 -5.8304 4.5832 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1258.24202480 Eh
Zero-point correction 0.193694 Eh
Thermal correction to Energy 0.208944 Eh
Thermal correction to Enthalpy 0.209888 Eh
Thermal correction to Gibbs Free Energy 0.148991 Eh
Sum of electronic and zero-point Energies -1258.048331 Eh
Sum of electronic and thermal Energies -1258.033081 Eh
Sum of electronic and thermal Enthalpies -1258.032136 Eh
Sum of electronic and thermal Free Energies -1258.093034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 1.1326 0.1373 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8145 -106.0312 -109.0462 -5.8304 4.5832 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1258.24202480 Eh

Energy Value Units
HF -1258.2420248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 1.1326 0.1373 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8145 -106.0313 -109.0462 -5.8304 4.5832 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1258.24202480 Eh

Energy Value Units
HF -1258.2420248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 1.1326 0.1373 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8145 -106.0313 -109.0462 -5.8304 4.5832 1.7926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.30617837 Eh

Energy Value Units
HF -1258.3061784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5000 1.1013 0.0846 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5511 -105.8187 -108.5529 -5.7453 4.1719 1.7813

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