GENERAL INFO

Title: fenarimol_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12Cl2N2O
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: -1760.44969711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 -3.4867 -1.0989 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5698 -143.9108 -139.4230 9.5866 9.8891 5.0494

JOB |

Energies

Energy Value Units
SCF Done: -1760.44969711 Eh
Zero-point correction 0.251409 Eh
Thermal correction to Energy 0.269492 Eh
Thermal correction to Enthalpy 0.270436 Eh
Thermal correction to Gibbs Free Energy 0.203509 Eh
Sum of electronic and zero-point Energies -1760.198288 Eh
Sum of electronic and thermal Energies -1760.180205 Eh
Sum of electronic and thermal Enthalpies -1760.179261 Eh
Sum of electronic and thermal Free Energies -1760.246188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 -3.4867 -1.0989 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5698 -143.9108 -139.4230 9.5866 9.8891 5.0494

JOB |

Energies

Energy Value Units
SCF Done: -1760.44969711 Eh

Energy Value Units
HF -1760.4496971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 -3.4867 -1.0989 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5698 -143.9108 -139.4230 9.5866 9.8891 5.0494

JOB |

Energies

Energy Value Units
SCF Done: -1760.44969711 Eh

Energy Value Units
HF -1760.4496971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 -3.4867 -1.0989 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5698 -143.9108 -139.4230 9.5866 9.8891 5.0494

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.51852876 Eh

Energy Value Units
HF -1760.5185288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1732 -3.3959 -1.0332 3.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1784 -143.3703 -139.0540 9.2883 9.4625 4.8842

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