GENERAL INFO

Title: dimethirimol_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381019
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: -670.343228908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 0.7949 1.0611 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552

JOB |

Energies

Energy Value Units
SCF Done: -670.343228908 Eh
Zero-point correction 0.295122 Eh
Thermal correction to Energy 0.311838 Eh
Thermal correction to Enthalpy 0.312782 Eh
Thermal correction to Gibbs Free Energy 0.250354 Eh
Sum of electronic and zero-point Energies -670.048107 Eh
Sum of electronic and thermal Energies -670.031391 Eh
Sum of electronic and thermal Enthalpies -670.030447 Eh
Sum of electronic and thermal Free Energies -670.092875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 0.7949 1.0611 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552

JOB |

Energies

Energy Value Units
SCF Done: -670.343228908 Eh

Energy Value Units
HF -670.3432289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 0.7949 1.0611 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552

JOB |

Energies

Energy Value Units
SCF Done: -670.343228908 Eh

Energy Value Units
HF -670.3432289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 0.7949 1.0611 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.388532016 Eh

Energy Value Units
HF -670.388532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8050 0.8001 1.0531 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5676 -94.8845 -95.4366 11.7109 -0.0770 -3.4251

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