GENERAL INFO

Title: flutolanil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424146
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: -1162.56701666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 -1.3912 -1.9434 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4409 -129.8904 -135.8994 3.7955 7.3028 -0.8676

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701666 Eh
Zero-point correction 0.300835 Eh
Thermal correction to Energy 0.321656 Eh
Thermal correction to Enthalpy 0.322600 Eh
Thermal correction to Gibbs Free Energy 0.248996 Eh
Sum of electronic and zero-point Energies -1162.266182 Eh
Sum of electronic and thermal Energies -1162.245361 Eh
Sum of electronic and thermal Enthalpies -1162.244417 Eh
Sum of electronic and thermal Free Energies -1162.318021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 -1.3912 -1.9434 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4409 -129.8904 -135.8994 3.7955 7.3028 -0.8676

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701666 Eh

Energy Value Units
HF -1162.5670167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 -1.3912 -1.9434 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4409 -129.8904 -135.8994 3.7955 7.3028 -0.8676

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701666 Eh

Energy Value Units
HF -1162.5670167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 -1.3912 -1.9434 3.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4409 -129.8904 -135.8994 3.7955 7.3028 -0.8676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.64656024 Eh

Energy Value Units
HF -1162.6465602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5729 -1.2854 -1.8259 3.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3334 -129.7663 -135.2850 3.4559 7.0365 -0.7397

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