GENERAL INFO

Title: imazamox_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431278
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: -1048.55067334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4933 -0.0568 -0.9162 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3530 -136.2240 -129.7028 21.8541 -0.6716 -4.3147

JOB |

Energies

Energy Value Units
SCF Done: -1048.55067334 Eh
Zero-point correction 0.331261 Eh
Thermal correction to Energy 0.353169 Eh
Thermal correction to Enthalpy 0.354114 Eh
Thermal correction to Gibbs Free Energy 0.279050 Eh
Sum of electronic and zero-point Energies -1048.219412 Eh
Sum of electronic and thermal Energies -1048.197504 Eh
Sum of electronic and thermal Enthalpies -1048.196560 Eh
Sum of electronic and thermal Free Energies -1048.271624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4933 -0.0568 -0.9162 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3530 -136.2240 -129.7028 21.8541 -0.6716 -4.3147

JOB |

Energies

Energy Value Units
SCF Done: -1048.55067334 Eh

Energy Value Units
HF -1048.5506733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4933 -0.0568 -0.9162 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3530 -136.2240 -129.7028 21.8541 -0.6716 -4.3147

JOB |

Energies

Energy Value Units
SCF Done: -1048.55067334 Eh

Energy Value Units
HF -1048.5506733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4933 -0.0568 -0.9162 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3530 -136.2240 -129.7028 21.8541 -0.6716 -4.3147

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.62180622 Eh

Energy Value Units
HF -1048.6218062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5170 -0.0475 -0.9792 3.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7704 -136.0591 -129.3881 21.1584 -0.4630 -4.2951

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