GENERAL INFO

Title: enoxastrobin_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424307
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: -1667.76114419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.3688 0.3061 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114419 Eh
Zero-point correction 0.395148 Eh
Thermal correction to Energy 0.422732 Eh
Thermal correction to Enthalpy 0.423676 Eh
Thermal correction to Gibbs Free Energy 0.333590 Eh
Sum of electronic and zero-point Energies -1667.365996 Eh
Sum of electronic and thermal Energies -1667.338412 Eh
Sum of electronic and thermal Enthalpies -1667.337468 Eh
Sum of electronic and thermal Free Energies -1667.427555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.3688 0.3061 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114419 Eh

Energy Value Units
HF -1667.7611442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.3688 0.3061 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114419 Eh

Energy Value Units
HF -1667.7611442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.3688 0.3061 0.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.85162191 Eh

Energy Value Units
HF -1667.8516219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -0.3046 0.2623 0.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2363 -165.1570 -169.1585 -4.6435 8.4832 1.9797

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