GENERAL INFO

Title: enoxastrobin_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424306
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: -1667.76114418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -0.3690 0.3054 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4897 -165.0580 -169.3788 -4.5100 8.8626 1.7653

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114418 Eh
Zero-point correction 0.395148 Eh
Thermal correction to Energy 0.422732 Eh
Thermal correction to Enthalpy 0.423677 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 -1667.427554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -0.3690 0.3054 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4897 -165.0580 -169.3788 -4.5100 8.8625 1.7653

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114418 Eh

Energy Value Units
HF -1667.7611442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -0.3690 0.3054 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4897 -165.0581 -169.3788 -4.5100 8.8626 1.7653

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114418 Eh

Energy Value Units
HF -1667.7611442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -0.3690 0.3054 0.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4897 -165.0581 -169.3788 -4.5100 8.8626 1.7653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.85162216 Eh

Energy Value Units
HF -1667.8516222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -0.3048 0.2617 0.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2399 -165.1568 -169.1586 -4.6472 8.4847 1.9806

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