GENERAL INFO

Title: pyraclostrobin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233628
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
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: -1660.52710168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 0.5398 -1.4448 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616

JOB |

Energies

Energy Value Units
SCF Done: -1660.52710168 Eh
Zero-point correction 0.346305 Eh
Thermal correction to Energy 0.370774 Eh
Thermal correction to Enthalpy 0.371719 Eh
Thermal correction to Gibbs Free Energy 0.289103 Eh
Sum of electronic and zero-point Energies -1660.180796 Eh
Sum of electronic and thermal Energies -1660.156327 Eh
Sum of electronic and thermal Enthalpies -1660.155383 Eh
Sum of electronic and thermal Free Energies -1660.237999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 0.5398 -1.4448 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616

JOB |

Energies

Energy Value Units
SCF Done: -1660.52710168 Eh

Energy Value Units
HF -1660.5271017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 0.5398 -1.4448 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616

JOB |

Energies

Energy Value Units
SCF Done: -1660.52710168 Eh

Energy Value Units
HF -1660.5271017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 0.5398 -1.4448 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0061 -156.2645 -154.6842 15.3692 -0.5372 2.6616

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.61899255 Eh

Energy Value Units
HF -1660.6189926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5543 0.4949 -1.4004 2.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2575 -155.6464 -154.6716 14.9753 -0.6474 2.5046

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