GENERAL INFO

Title: flutolanil_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424145
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: -1162.56701676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 -1.3953 -1.9480 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4474 -129.8733 -135.9156 3.8005 7.2929 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701676 Eh
Zero-point correction 0.300836 Eh
Thermal correction to Energy 0.321656 Eh
Thermal correction to Enthalpy 0.322600 Eh
Thermal correction to Gibbs Free Energy 0.249000 Eh
Sum of electronic and zero-point Energies -1162.266181 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 -1162.318017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 -1.3953 -1.9480 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4474 -129.8733 -135.9156 3.8005 7.2929 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701676 Eh

Energy Value Units
HF -1162.5670168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 -1.3953 -1.9480 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4474 -129.8733 -135.9156 3.8005 7.2929 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1162.56701676 Eh

Energy Value Units
HF -1162.5670168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7116 -1.3953 -1.9480 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4474 -129.8733 -135.9156 3.8005 7.2929 -0.8553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.64655916 Eh

Energy Value Units
HF -1162.6465592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5734 -1.2893 -1.8304 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3396 -129.7499 -135.3004 3.4608 7.0271 -0.7278

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