GENERAL INFO

Title: imazethapyr_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431233
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O3
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: -973.326783861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7127 0.9241 1.1352 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1230 -132.3444 -129.2311 -15.0060 2.4215 7.3387

JOB |

Energies

Energy Value Units
SCF Done: -973.326783861 Eh
Zero-point correction 0.326680 Eh
Thermal correction to Energy 0.347538 Eh
Thermal correction to Enthalpy 0.348482 Eh
Thermal correction to Gibbs Free Energy 0.276182 Eh
Sum of electronic and zero-point Energies -973.000104 Eh
Sum of electronic and thermal Energies -972.979246 Eh
Sum of electronic and thermal Enthalpies -972.978302 Eh
Sum of electronic and thermal Free Energies -973.050602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7127 0.9241 1.1352 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1230 -132.3444 -129.2311 -15.0060 2.4215 7.3387

JOB |

Energies

Energy Value Units
SCF Done: -973.326783861 Eh

Energy Value Units
HF -973.3267839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7127 0.9241 1.1352 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1229 -132.3444 -129.2311 -15.0060 2.4215 7.3387

JOB |

Energies

Energy Value Units
SCF Done: -973.326783861 Eh

Energy Value Units
HF -973.3267839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7127 0.9241 1.1352 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1229 -132.3444 -129.2311 -15.0060 2.4215 7.3387

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.391847080 Eh

Energy Value Units
HF -973.3918471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6846 0.8508 1.1482 4.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1533 -132.2147 -128.7179 -14.8419 2.3850 7.2668

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