GENERAL INFO

Title: enoxastrobin_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424305
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: -1667.76114413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 -0.3691 0.3057 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4874 -165.0630 -169.3750 -4.5090 8.8605 1.7589

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114413 Eh
Zero-point correction 0.395147 Eh
Thermal correction to Energy 0.422733 Eh
Thermal correction to Enthalpy 0.423677 Eh
Thermal correction to Gibbs Free Energy 0.333575 Eh
Sum of electronic and zero-point Energies -1667.365998 Eh
Sum of electronic and thermal Energies -1667.338412 Eh
Sum of electronic and thermal Enthalpies -1667.337467 Eh
Sum of electronic and thermal Free Energies -1667.427570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 -0.3691 0.3057 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4875 -165.0630 -169.3750 -4.5090 8.8605 1.7589

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114413 Eh

Energy Value Units
HF -1667.7611441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 -0.3691 0.3057 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4875 -165.0630 -169.3750 -4.5090 8.8605 1.7589

JOB |

Energies

Energy Value Units
SCF Done: -1667.76114413 Eh

Energy Value Units
HF -1667.7611441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 -0.3691 0.3057 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4875 -165.0630 -169.3750 -4.5090 8.8605 1.7589

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.85162282 Eh

Energy Value Units
HF -1667.8516228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4021 -0.3050 0.2619 0.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2376 -165.1616 -169.1552 -4.6463 8.4828 1.9746

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