GENERAL INFO

Title: dimethirimol_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381017
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.342453788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3651 1.7057 0.8936 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5599 -100.8157 -94.1427 7.8153 -2.1375 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -670.342453788 Eh
Zero-point correction 0.294591 Eh
Thermal correction to Energy 0.311650 Eh
Thermal correction to Enthalpy 0.312594 Eh
Thermal correction to Gibbs Free Energy 0.248598 Eh
Sum of electronic and zero-point Energies -670.047863 Eh
Sum of electronic and thermal Energies -670.030804 Eh
Sum of electronic and thermal Enthalpies -670.029860 Eh
Sum of electronic and thermal Free Energies -670.093855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3651 1.7057 0.8936 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5599 -100.8157 -94.1427 7.8153 -2.1375 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -670.342453788 Eh

Energy Value Units
HF -670.3424538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3651 1.7057 0.8936 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5599 -100.8157 -94.1427 7.8153 -2.1375 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -670.342453788 Eh

Energy Value Units
HF -670.3424538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3651 1.7057 0.8936 4.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5599 -100.8157 -94.1427 7.8153 -2.1375 -1.8587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.387969387 Eh

Energy Value Units
HF -670.3879694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3252 1.7003 0.8687 4.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8272 -100.6410 -93.8063 7.5794 -2.0120 -1.8258

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