GENERAL INFO

Title: isopyrazam_anti_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424069
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.53133859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5701 -1.6899 -1.0074 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6623 -148.2286 -158.2016 -10.0493 -10.1626 4.1044

JOB |

Energies

Energy Value Units
SCF Done: -1215.53133859 Eh
Zero-point correction 0.403471 Eh
Thermal correction to Energy 0.427086 Eh
Thermal correction to Enthalpy 0.428031 Eh
Thermal correction to Gibbs Free Energy 0.348326 Eh
Sum of electronic and zero-point Energies -1215.127868 Eh
Sum of electronic and thermal Energies -1215.104252 Eh
Sum of electronic and thermal Enthalpies -1215.103308 Eh
Sum of electronic and thermal Free Energies -1215.183012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5701 -1.6899 -1.0074 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6623 -148.2286 -158.2016 -10.0493 -10.1626 4.1044

JOB |

Energies

Energy Value Units
SCF Done: -1215.53133859 Eh

Energy Value Units
HF -1215.5313386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5701 -1.6899 -1.0074 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6623 -148.2286 -158.2016 -10.0493 -10.1627 4.1044

JOB |

Energies

Energy Value Units
SCF Done: -1215.53133859 Eh

Energy Value Units
HF -1215.5313386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5701 -1.6899 -1.0074 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6623 -148.2286 -158.2016 -10.0493 -10.1626 4.1044

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61031076 Eh

Energy Value Units
HF -1215.6103108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4812 -1.6476 -0.9335 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2901 -148.1322 -157.6615 -9.5294 -9.8610 4.0508

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