GENERAL INFO

Title: fluoxastrobin_Z_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233748
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.35271873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 1.7942 0.2561 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9900 -176.1315 -189.9440 8.9538 -6.3497 7.8844

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271874 Eh
Zero-point correction 0.347833 Eh
Thermal correction to Energy 0.375194 Eh
Thermal correction to Enthalpy 0.376138 Eh
Thermal correction to Gibbs Free Energy 0.287190 Eh
Sum of electronic and zero-point Energies -1965.004885 Eh
Sum of electronic and thermal Energies -1964.977525 Eh
Sum of electronic and thermal Enthalpies -1964.976581 Eh
Sum of electronic and thermal Free Energies -1965.065529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 1.7942 0.2561 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9900 -176.1315 -189.9440 8.9538 -6.3497 7.8844

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271874 Eh

Energy Value Units
HF -1965.3527187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 1.7942 0.2561 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9900 -176.1315 -189.9440 8.9538 -6.3497 7.8844

JOB |

Energies

Energy Value Units
SCF Done: -1965.35271874 Eh

Energy Value Units
HF -1965.3527187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0644 1.7942 0.2561 3.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9900 -176.1315 -189.9440 8.9538 -6.3497 7.8844

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.46819874 Eh

Energy Value Units
HF -1965.4681987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9465 1.5905 0.2943 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2890 -175.6050 -189.3240 8.5290 -6.0609 7.2698

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