GENERAL INFO

Title: pyrimethanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396295
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N3
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: -629.576687248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 0.1435 0.0000 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8432 -81.5281 -93.8909 -3.2473 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.576687248 Eh
Zero-point correction 0.228819 Eh
Thermal correction to Energy 0.242367 Eh
Thermal correction to Enthalpy 0.243311 Eh
Thermal correction to Gibbs Free Energy 0.186874 Eh
Sum of electronic and zero-point Energies -629.347868 Eh
Sum of electronic and thermal Energies -629.334320 Eh
Sum of electronic and thermal Enthalpies -629.333376 Eh
Sum of electronic and thermal Free Energies -629.389813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 0.1435 0.0000 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8432 -81.5281 -93.8909 -3.2472 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.576687248 Eh

Energy Value Units
HF -629.5766872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 0.1435 0.0000 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8432 -81.5281 -93.8909 -3.2473 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.576687248 Eh

Energy Value Units
HF -629.5766872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 0.1435 0.0000 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8432 -81.5281 -93.8909 -3.2473 -0.0002 0.0001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.621430537 Eh

Energy Value Units
HF -629.6214305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9407 0.1249 0.0000 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3031 -81.6487 -93.4645 -3.1764 -0.0002 0.0001

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