GENERAL INFO

Title: pyrimethanil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396293
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: -629.576687259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 0.1432 -0.0002 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8425 -81.5298 -93.8919 3.2467 0.0062 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -629.576687259 Eh
Zero-point correction 0.228825 Eh
Thermal correction to Energy 0.242362 Eh
Thermal correction to Enthalpy 0.243306 Eh
Thermal correction to Gibbs Free Energy 0.186949 Eh
Sum of electronic and zero-point Energies -629.347862 Eh
Sum of electronic and thermal Energies -629.334325 Eh
Sum of electronic and thermal Enthalpies -629.333381 Eh
Sum of electronic and thermal Free Energies -629.389738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 0.1432 -0.0002 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8424 -81.5298 -93.8919 3.2467 0.0062 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -629.576687259 Eh

Energy Value Units
HF -629.5766873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 0.1432 -0.0002 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8424 -81.5298 -93.8919 3.2467 0.0062 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -629.576687259 Eh

Energy Value Units
HF -629.5766873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 0.1432 -0.0002 1.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8424 -81.5298 -93.8919 3.2467 0.0062 0.0006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.621427790 Eh

Energy Value Units
HF -629.6214278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 0.1245 -0.0002 1.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3022 -81.6504 -93.4655 3.1758 0.0058 0.0006

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