GENERAL INFO

Title: pyrimethanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270987
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: -629.576352666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 0.1555 0.0015 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2124 -81.8448 -93.9131 -3.3204 0.0030 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -629.576352666 Eh
Zero-point correction 0.228620 Eh
Thermal correction to Energy 0.241324 Eh
Thermal correction to Enthalpy 0.242268 Eh
Thermal correction to Gibbs Free Energy 0.188260 Eh
Sum of electronic and zero-point Energies -629.347733 Eh
Sum of electronic and thermal Energies -629.335029 Eh
Sum of electronic and thermal Enthalpies -629.334085 Eh
Sum of electronic and thermal Free Energies -629.388092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 0.1555 0.0015 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2124 -81.8448 -93.9131 -3.3204 0.0030 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -629.576352666 Eh

Energy Value Units
HF -629.5763527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 0.1555 0.0015 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2124 -81.8448 -93.9131 -3.3204 0.0030 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -629.576352666 Eh

Energy Value Units
HF -629.5763527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 0.1555 0.0015 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2124 -81.8448 -93.9131 -3.3204 0.0030 -0.0065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.621122591 Eh

Energy Value Units
HF -629.6211226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 0.1233 0.0015 1.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7145 -81.9446 -93.4807 -3.2024 0.0029 -0.0061

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