GENERAL INFO

Title: isopyrazam_anti_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424070
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: -1215.53076025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -1.6693 -0.9920 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4489 -148.3281 -158.3003 -10.0019 -9.9768 3.9752

JOB |

Energies

Energy Value Units
SCF Done: -1215.53076025 Eh
Zero-point correction 0.403251 Eh
Thermal correction to Energy 0.426051 Eh
Thermal correction to Enthalpy 0.426996 Eh
Thermal correction to Gibbs Free Energy 0.349502 Eh
Sum of electronic and zero-point Energies -1215.127509 Eh
Sum of electronic and thermal Energies -1215.104709 Eh
Sum of electronic and thermal Enthalpies -1215.103765 Eh
Sum of electronic and thermal Free Energies -1215.181259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -1.6693 -0.9920 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4489 -148.3281 -158.3003 -10.0019 -9.9768 3.9752

JOB |

Energies

Energy Value Units
SCF Done: -1215.53076025 Eh

Energy Value Units
HF -1215.5307603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -1.6693 -0.9920 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4489 -148.3281 -158.3003 -10.0019 -9.9768 3.9752

JOB |

Energies

Energy Value Units
SCF Done: -1215.53076025 Eh

Energy Value Units
HF -1215.5307603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -1.6693 -0.9920 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4489 -148.3281 -158.3003 -10.0019 -9.9768 3.9752

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.60971892 Eh

Energy Value Units
HF -1215.6097189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4834 -1.6270 -0.9101 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9797 -148.2287 -157.7823 -9.4900 -9.6456 3.9036

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