GENERAL INFO

Title: flutolanil_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424147
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16F3NO2
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: -1162.56411829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 3.6349 1.1699 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8363 -127.0052 -136.7801 -13.5627 -3.8991 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -1162.56411829 Eh
Zero-point correction 0.300513 Eh
Thermal correction to Energy 0.321482 Eh
Thermal correction to Enthalpy 0.322426 Eh
Thermal correction to Gibbs Free Energy 0.248001 Eh
Sum of electronic and zero-point Energies -1162.263605 Eh
Sum of electronic and thermal Energies -1162.242637 Eh
Sum of electronic and thermal Enthalpies -1162.241693 Eh
Sum of electronic and thermal Free Energies -1162.316117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 3.6349 1.1699 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8363 -127.0052 -136.7801 -13.5627 -3.8991 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -1162.56411829 Eh

Energy Value Units
HF -1162.5641183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 3.6349 1.1699 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8364 -127.0052 -136.7801 -13.5627 -3.8991 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -1162.56411829 Eh

Energy Value Units
HF -1162.5641183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 3.6349 1.1699 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8364 -127.0052 -136.7801 -13.5627 -3.8991 -0.6964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.64393026 Eh

Energy Value Units
HF -1162.6439303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1008 3.4641 1.0957 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7277 -126.9220 -136.1860 -13.1866 -3.6634 -0.5785

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