GENERAL INFO

Title: imazamox_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431279
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O4
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: -1048.55022341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 2.1811 -0.6189 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1822 -139.3857 -131.2349 8.8483 -0.6618 -8.2280

JOB |

Energies

Energy Value Units
SCF Done: -1048.55022341 Eh
Zero-point correction 0.331254 Eh
Thermal correction to Energy 0.353171 Eh
Thermal correction to Enthalpy 0.354115 Eh
Thermal correction to Gibbs Free Energy 0.278782 Eh
Sum of electronic and zero-point Energies -1048.218969 Eh
Sum of electronic and thermal Energies -1048.197053 Eh
Sum of electronic and thermal Enthalpies -1048.196109 Eh
Sum of electronic and thermal Free Energies -1048.271442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 2.1811 -0.6189 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1822 -139.3857 -131.2349 8.8483 -0.6618 -8.2280

JOB |

Energies

Energy Value Units
SCF Done: -1048.55022341 Eh

Energy Value Units
HF -1048.5502234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 2.1811 -0.6189 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1822 -139.3857 -131.2349 8.8483 -0.6618 -8.2280

JOB |

Energies

Energy Value Units
SCF Done: -1048.55022341 Eh

Energy Value Units
HF -1048.5502234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 2.1811 -0.6189 3.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1822 -139.3857 -131.2349 8.8483 -0.6618 -8.2280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.62134700 Eh

Energy Value Units
HF -1048.621347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2977 2.0380 -0.6993 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5565 -139.1501 -130.8918 9.1412 -0.3958 -8.0739

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