GENERAL INFO

Title: imazaquin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431244
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3O3
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: -1048.35298173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2483 2.0131 -0.9734 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929

JOB |

Energies

Energy Value Units
SCF Done: -1048.35298173 Eh
Zero-point correction 0.317362 Eh
Thermal correction to Energy 0.337706 Eh
Thermal correction to Enthalpy 0.338650 Eh
Thermal correction to Gibbs Free Energy 0.268069 Eh
Sum of electronic and zero-point Energies -1048.035620 Eh
Sum of electronic and thermal Energies -1048.015276 Eh
Sum of electronic and thermal Enthalpies -1048.014331 Eh
Sum of electronic and thermal Free Energies -1048.084912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2483 2.0131 -0.9734 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929

JOB |

Energies

Energy Value Units
SCF Done: -1048.35298173 Eh

Energy Value Units
HF -1048.3529817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2483 2.0131 -0.9734 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929

JOB |

Energies

Energy Value Units
SCF Done: -1048.35298173 Eh

Energy Value Units
HF -1048.3529817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2483 2.0131 -0.9734 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8199 -131.6753 -140.6571 10.6741 -3.9390 -3.2929

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.42433594 Eh

Energy Value Units
HF -1048.4243359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2219 1.9581 -1.0136 5.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2160 -131.6245 -140.0654 10.5053 -3.8105 -3.4406

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