GENERAL INFO

Title: flutolanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424148
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: -1162.56709187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8186 -1.1353 -1.7574 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3551 -129.5318 -136.2478 3.4703 8.2181 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1162.56709187 Eh
Zero-point correction 0.300852 Eh
Thermal correction to Energy 0.321664 Eh
Thermal correction to Enthalpy 0.322608 Eh
Thermal correction to Gibbs Free Energy 0.249109 Eh
Sum of electronic and zero-point Energies -1162.266240 Eh
Sum of electronic and thermal Energies -1162.245428 Eh
Sum of electronic and thermal Enthalpies -1162.244483 Eh
Sum of electronic and thermal Free Energies -1162.317983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8186 -1.1353 -1.7574 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3551 -129.5318 -136.2478 3.4703 8.2181 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1162.56709187 Eh

Energy Value Units
HF -1162.5670919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8186 -1.1353 -1.7574 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3551 -129.5318 -136.2478 3.4703 8.2181 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1162.56709187 Eh

Energy Value Units
HF -1162.5670919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8186 -1.1353 -1.7574 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3551 -129.5318 -136.2478 3.4703 8.2181 -0.0980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.64663070 Eh

Energy Value Units
HF -1162.6466307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6734 -1.0472 -1.6574 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2447 -129.4313 -135.6187 3.1144 7.8449 -0.0154

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