GENERAL INFO

Title: fenarimol_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432384
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

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Energies

Energy Value Units
SCF Done: -1760.47322823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -4.7409 -1.1080 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8662 -141.4996 -142.0652 8.9026 -1.5980 3.1466

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Energies

Energy Value Units
SCF Done: -1760.47322823 Eh
Zero-point correction 0.251122 Eh
Thermal correction to Energy 0.269277 Eh
Thermal correction to Enthalpy 0.270221 Eh
Thermal correction to Gibbs Free Energy 0.203259 Eh
Sum of electronic and zero-point Energies -1760.222106 Eh
Sum of electronic and thermal Energies -1760.203951 Eh
Sum of electronic and thermal Enthalpies -1760.203007 Eh
Sum of electronic and thermal Free Energies -1760.269969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -4.7409 -1.1080 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8662 -141.4996 -142.0652 8.9026 -1.5980 3.1466

JOB |

Energies

Energy Value Units
SCF Done: -1760.47322823 Eh

Energy Value Units
HF -1760.4732282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -4.7409 -1.1080 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8662 -141.4996 -142.0652 8.9026 -1.5980 3.1466

JOB |

Energies

Energy Value Units
SCF Done: -1760.47322823 Eh

Energy Value Units
HF -1760.4732282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -4.7409 -1.1080 5.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8662 -141.4996 -142.0652 8.9026 -1.5980 3.1466

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1760.54058683 Eh

Energy Value Units
HF -1760.5405868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2618 -4.6684 -1.0369 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6571 -141.0972 -141.5005 8.8344 -1.4171 3.0855

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