GENERAL INFO

Title: enoxastrobin_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424309
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H22ClNO4
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: -1667.76178669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 0.3298 -0.5604 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863

JOB |

Energies

Energy Value Units
SCF Done: -1667.76178669 Eh
Zero-point correction 0.395386 Eh
Thermal correction to Energy 0.423071 Eh
Thermal correction to Enthalpy 0.424015 Eh
Thermal correction to Gibbs Free Energy 0.334156 Eh
Sum of electronic and zero-point Energies -1667.366401 Eh
Sum of electronic and thermal Energies -1667.338716 Eh
Sum of electronic and thermal Enthalpies -1667.337771 Eh
Sum of electronic and thermal Free Energies -1667.427631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 0.3298 -0.5604 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863

JOB |

Energies

Energy Value Units
SCF Done: -1667.76178669 Eh

Energy Value Units
HF -1667.7617867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 0.3298 -0.5604 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863

JOB |

Energies

Energy Value Units
SCF Done: -1667.76178669 Eh

Energy Value Units
HF -1667.7617867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0088 0.3298 -0.5604 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6655 -156.9858 -162.9734 -14.4637 -5.9656 6.9863

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.85187918 Eh

Energy Value Units
HF -1667.8518792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1062 0.3927 -0.5742 3.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3185 -157.0729 -162.7869 -14.2301 -5.8084 6.7252

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