GENERAL INFO

Title: imazaquin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431243
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: -1048.35357495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2936 0.7884 1.2823 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4837 -140.8873 -139.4265 13.9057 -1.3622 6.4105

JOB |

Energies

Energy Value Units
SCF Done: -1048.35357495 Eh
Zero-point correction 0.317352 Eh
Thermal correction to Energy 0.337665 Eh
Thermal correction to Enthalpy 0.338609 Eh
Thermal correction to Gibbs Free Energy 0.268356 Eh
Sum of electronic and zero-point Energies -1048.036223 Eh
Sum of electronic and thermal Energies -1048.015910 Eh
Sum of electronic and thermal Enthalpies -1048.014966 Eh
Sum of electronic and thermal Free Energies -1048.085219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2936 0.7884 1.2823 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4837 -140.8873 -139.4265 13.9057 -1.3622 6.4105

JOB |

Energies

Energy Value Units
SCF Done: -1048.35357495 Eh

Energy Value Units
HF -1048.3535749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2936 0.7884 1.2823 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4837 -140.8873 -139.4265 13.9057 -1.3622 6.4105

JOB |

Energies

Energy Value Units
SCF Done: -1048.35357495 Eh

Energy Value Units
HF -1048.3535749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2936 0.7884 1.2823 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4837 -140.8873 -139.4265 13.9057 -1.3622 6.4105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.42475456 Eh

Energy Value Units
HF -1048.4247546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2465 0.7235 1.2872 4.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8934 -140.8248 -138.8387 13.7664 -1.3236 6.3462

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