GENERAL INFO

Title: fenarimol_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432379
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1760.46809031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -4.8574 -1.3229 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4667 -141.5297 -142.2786 9.0155 -1.7205 3.3641

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Energies

Energy Value Units
SCF Done: -1760.46809031 Eh
Zero-point correction 0.251201 Eh
Thermal correction to Energy 0.269392 Eh
Thermal correction to Enthalpy 0.270336 Eh
Thermal correction to Gibbs Free Energy 0.203213 Eh
Sum of electronic and zero-point Energies -1760.216889 Eh
Sum of electronic and thermal Energies -1760.198698 Eh
Sum of electronic and thermal Enthalpies -1760.197754 Eh
Sum of electronic and thermal Free Energies -1760.264877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -4.8574 -1.3229 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4667 -141.5297 -142.2786 9.0155 -1.7205 3.3641

JOB |

Energies

Energy Value Units
SCF Done: -1760.46809031 Eh

Energy Value Units
HF -1760.4680903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -4.8574 -1.3229 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4667 -141.5297 -142.2786 9.0155 -1.7205 3.3641

JOB |

Energies

Energy Value Units
SCF Done: -1760.46809031 Eh

Energy Value Units
HF -1760.4680903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 -4.8574 -1.3229 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4667 -141.5297 -142.2786 9.0155 -1.7205 3.3641

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.53516897 Eh

Energy Value Units
HF -1760.535169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2584 -4.7954 -1.2497 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3026 -141.1335 -141.6951 8.9579 -1.5432 3.3039

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