GENERAL INFO

Title: isopyrazam_anti_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424068
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
3.5699 -1.6900 -1.0073 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6612 -148.2248 -158.2051 -10.0496 -10.1611 4.1068

JOB |

Energies

Energy Value Units
SCF Done: -1215.53133859 Eh
Zero-point correction 0.403470 Eh
Thermal correction to Energy 0.427086 Eh
Thermal correction to Enthalpy 0.428030 Eh
Thermal correction to Gibbs Free Energy 0.348325 Eh
Sum of electronic and zero-point Energies -1215.127868 Eh
Sum of electronic and thermal Energies -1215.104253 Eh
Sum of electronic and thermal Enthalpies -1215.103308 Eh
Sum of electronic and thermal Free Energies -1215.183014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5699 -1.6900 -1.0073 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6612 -148.2248 -158.2051 -10.0496 -10.1611 4.1068

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
3.5699 -1.6900 -1.0073 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6612 -148.2248 -158.2051 -10.0496 -10.1611 4.1068

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
3.5699 -1.6900 -1.0073 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6612 -148.2248 -158.2051 -10.0496 -10.1611 4.1068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61031049 Eh

Energy Value Units
HF -1215.6103105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 -1.6477 -0.9334 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2890 -148.1286 -157.6648 -9.5296 -9.8594 4.0531

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