GENERAL INFO

Title: fenarimol_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432386
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: -1760.44952033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 -3.7027 -0.6341 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6602 -141.6060 -142.1246 7.1254 -1.5482 2.4302

JOB |

Energies

Energy Value Units
SCF Done: -1760.44952033 Eh
Zero-point correction 0.251402 Eh
Thermal correction to Energy 0.269483 Eh
Thermal correction to Enthalpy 0.270428 Eh
Thermal correction to Gibbs Free Energy 0.203533 Eh
Sum of electronic and zero-point Energies -1760.198119 Eh
Sum of electronic and thermal Energies -1760.180037 Eh
Sum of electronic and thermal Enthalpies -1760.179093 Eh
Sum of electronic and thermal Free Energies -1760.245987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 -3.7027 -0.6341 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6602 -141.6060 -142.1246 7.1254 -1.5482 2.4302

JOB |

Energies

Energy Value Units
SCF Done: -1760.44952033 Eh

Energy Value Units
HF -1760.4495203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 -3.7027 -0.6341 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6601 -141.6060 -142.1246 7.1254 -1.5482 2.4302

JOB |

Energies

Energy Value Units
SCF Done: -1760.44952033 Eh

Energy Value Units
HF -1760.4495203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0379 -3.7027 -0.6341 3.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6601 -141.6060 -142.1246 7.1254 -1.5482 2.4302

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.51827029 Eh

Energy Value Units
HF -1760.5182703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 -3.6083 -0.5811 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2713 -141.2030 -141.5980 7.0072 -1.3895 2.3688

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