GENERAL INFO

Title: fluoxastrobin_Z_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424162
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: -1965.35310891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 1.4039 0.1963 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6815 -176.7640 -191.0738 -7.9677 5.2647 7.5158

JOB |

Energies

Energy Value Units
SCF Done: -1965.35310891 Eh
Zero-point correction 0.347918 Eh
Thermal correction to Energy 0.375224 Eh
Thermal correction to Enthalpy 0.376168 Eh
Thermal correction to Gibbs Free Energy 0.287591 Eh
Sum of electronic and zero-point Energies -1965.005191 Eh
Sum of electronic and thermal Energies -1964.977885 Eh
Sum of electronic and thermal Enthalpies -1964.976941 Eh
Sum of electronic and thermal Free Energies -1965.065518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 1.4039 0.1963 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6815 -176.7640 -191.0738 -7.9677 5.2647 7.5158

JOB |

Energies

Energy Value Units
SCF Done: -1965.35310891 Eh

Energy Value Units
HF -1965.3531089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 1.4039 0.1963 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6815 -176.7640 -191.0738 -7.9677 5.2647 7.5158

JOB |

Energies

Energy Value Units
SCF Done: -1965.35310891 Eh

Energy Value Units
HF -1965.3531089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1308 1.4039 0.1963 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6815 -176.7640 -191.0738 -7.9677 5.2647 7.5158

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.46857092 Eh

Energy Value Units
HF -1965.4685709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9923 1.2375 0.2663 3.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0599 -176.2599 -190.3522 -7.5952 5.0465 6.9335

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