GENERAL INFO

Title: flutolanil_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424144
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: -1162.56421924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 3.5527 -0.8001 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7540 -127.4376 -136.2796 -14.0768 4.0335 1.2945

JOB |

Energies

Energy Value Units
SCF Done: -1162.56421924 Eh
Zero-point correction 0.300542 Eh
Thermal correction to Energy 0.321496 Eh
Thermal correction to Enthalpy 0.322441 Eh
Thermal correction to Gibbs Free Energy 0.248089 Eh
Sum of electronic and zero-point Energies -1162.263678 Eh
Sum of electronic and thermal Energies -1162.242723 Eh
Sum of electronic and thermal Enthalpies -1162.241779 Eh
Sum of electronic and thermal Free Energies -1162.316130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 3.5527 -0.8001 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7540 -127.4376 -136.2796 -14.0768 4.0335 1.2945

JOB |

Energies

Energy Value Units
SCF Done: -1162.56421924 Eh

Energy Value Units
HF -1162.5642192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 3.5527 -0.8001 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7540 -127.4376 -136.2796 -14.0768 4.0335 1.2945

JOB |

Energies

Energy Value Units
SCF Done: -1162.56421924 Eh

Energy Value Units
HF -1162.5642192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 3.5527 -0.8001 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7540 -127.4376 -136.2796 -14.0768 4.0335 1.2945

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.64402917 Eh

Energy Value Units
HF -1162.6440292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1890 3.3890 -0.7536 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6360 -127.3396 -135.7059 -13.6495 3.7288 1.1556

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