GENERAL INFO

Title: fenarimol_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432382
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1760.47186868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 -6.6145 -0.1188 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4684 -142.7653 -138.8570 10.3598 2.9823 -0.1525

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Energies

Energy Value Units
SCF Done: -1760.47186868 Eh
Zero-point correction 0.251150 Eh
Thermal correction to Energy 0.269344 Eh
Thermal correction to Enthalpy 0.270288 Eh
Thermal correction to Gibbs Free Energy 0.203419 Eh
Sum of electronic and zero-point Energies -1760.220718 Eh
Sum of electronic and thermal Energies -1760.202525 Eh
Sum of electronic and thermal Enthalpies -1760.201581 Eh
Sum of electronic and thermal Free Energies -1760.268450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 -6.6145 -0.1188 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4684 -142.7653 -138.8570 10.3598 2.9823 -0.1525

JOB |

Energies

Energy Value Units
SCF Done: -1760.47186868 Eh

Energy Value Units
HF -1760.4718687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 -6.6145 -0.1188 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4684 -142.7653 -138.8570 10.3598 2.9823 -0.1525

JOB |

Energies

Energy Value Units
SCF Done: -1760.47186868 Eh

Energy Value Units
HF -1760.4718687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 -6.6145 -0.1188 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4684 -142.7653 -138.8570 10.3598 2.9823 -0.1525

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1760.53919298 Eh

Energy Value Units
HF -1760.539193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 -6.4502 -0.0543 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4520 -142.2964 -138.3552 10.2023 2.9457 -0.0892

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