GENERAL INFO

Title: fenpiclonil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397578
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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: -1452.86990798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 -3.6587 -3.4831 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1305 -96.7337 -104.5231 23.5085 6.7660 -4.0178

JOB |

Energies

Energy Value Units
SCF Done: -1452.86990798 Eh
Zero-point correction 0.142934 Eh
Thermal correction to Energy 0.155505 Eh
Thermal correction to Enthalpy 0.156449 Eh
Thermal correction to Gibbs Free Energy 0.102523 Eh
Sum of electronic and zero-point Energies -1452.726974 Eh
Sum of electronic and thermal Energies -1452.714403 Eh
Sum of electronic and thermal Enthalpies -1452.713459 Eh
Sum of electronic and thermal Free Energies -1452.767385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 -3.6587 -3.4831 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1305 -96.7337 -104.5231 23.5085 6.7660 -4.0178

JOB |

Energies

Energy Value Units
SCF Done: -1452.86990798 Eh

Energy Value Units
HF -1452.869908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 -3.6587 -3.4831 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1305 -96.7337 -104.5231 23.5085 6.7660 -4.0178

JOB |

Energies

Energy Value Units
SCF Done: -1452.86990798 Eh

Energy Value Units
HF -1452.869908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 -3.6587 -3.4831 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1305 -96.7337 -104.5231 23.5085 6.7660 -4.0178

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.91900101 Eh

Energy Value Units
HF -1452.919001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0474 -3.6727 -3.4326 5.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3306 -96.8616 -103.9774 23.2226 6.8033 -4.0285

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