GENERAL INFO

Title: pyraclostrobin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423859
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: -1660.52713927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 -0.1296 -0.7040 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6320 -145.6635 -163.2662 14.4004 -6.8837 4.5613

JOB |

Energies

Energy Value Units
SCF Done: -1660.52713927 Eh
Zero-point correction 0.346100 Eh
Thermal correction to Energy 0.370730 Eh
Thermal correction to Enthalpy 0.371674 Eh
Thermal correction to Gibbs Free Energy 0.288036 Eh
Sum of electronic and zero-point Energies -1660.181040 Eh
Sum of electronic and thermal Energies -1660.156409 Eh
Sum of electronic and thermal Enthalpies -1660.155465 Eh
Sum of electronic and thermal Free Energies -1660.239104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 -0.1296 -0.7040 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6320 -145.6635 -163.2662 14.4004 -6.8837 4.5613

JOB |

Energies

Energy Value Units
SCF Done: -1660.52713927 Eh

Energy Value Units
HF -1660.5271393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 -0.1296 -0.7040 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6321 -145.6635 -163.2662 14.4004 -6.8837 4.5613

JOB |

Energies

Energy Value Units
SCF Done: -1660.52713927 Eh

Energy Value Units
HF -1660.5271393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 -0.1296 -0.7040 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6320 -145.6635 -163.2662 14.4004 -6.8837 4.5613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.61886076 Eh

Energy Value Units
HF -1660.6188608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3928 -0.0727 -0.8159 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7611 -145.9248 -162.6441 14.0741 -6.3313 4.5412

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