GENERAL INFO

Title: dimethirimol_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381016
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: -670.343024407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 1.9220 1.0023 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9989 -101.6983 -93.6175 -7.4585 4.8876 -3.2313

JOB |

Energies

Energy Value Units
SCF Done: -670.343024407 Eh
Zero-point correction 0.294709 Eh
Thermal correction to Energy 0.311694 Eh
Thermal correction to Enthalpy 0.312638 Eh
Thermal correction to Gibbs Free Energy 0.249120 Eh
Sum of electronic and zero-point Energies -670.048315 Eh
Sum of electronic and thermal Energies -670.031331 Eh
Sum of electronic and thermal Enthalpies -670.030386 Eh
Sum of electronic and thermal Free Energies -670.093904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 1.9220 1.0023 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9990 -101.6983 -93.6175 -7.4585 4.8876 -3.2313

JOB |

Energies

Energy Value Units
SCF Done: -670.343024407 Eh

Energy Value Units
HF -670.3430244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 1.9220 1.0023 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9989 -101.6983 -93.6175 -7.4585 4.8876 -3.2313

JOB |

Energies

Energy Value Units
SCF Done: -670.343024407 Eh

Energy Value Units
HF -670.3430244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 1.9220 1.0023 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9989 -101.6983 -93.6175 -7.4585 4.8876 -3.2313

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.388515559 Eh

Energy Value Units
HF -670.3885156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2649 1.9176 0.9833 4.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2402 -101.4872 -93.3194 -7.2951 4.8439 -3.1558

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