GENERAL INFO

Title: ferimzone_Z_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402553
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4
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: -801.682927441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3355 0.2678 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7447 -112.1724 -110.0948 1.1039 -1.2594 -0.7648

JOB |

Energies

Energy Value Units
SCF Done: -801.682927440 Eh
Zero-point correction 0.304890 Eh
Thermal correction to Energy 0.323809 Eh
Thermal correction to Enthalpy 0.324753 Eh
Thermal correction to Gibbs Free Energy 0.255823 Eh
Sum of electronic and zero-point Energies -801.378038 Eh
Sum of electronic and thermal Energies -801.359118 Eh
Sum of electronic and thermal Enthalpies -801.358174 Eh
Sum of electronic and thermal Free Energies -801.427104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3355 0.2678 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7447 -112.1724 -110.0948 1.1039 -1.2594 -0.7648

JOB |

Energies

Energy Value Units
SCF Done: -801.682927441 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3355 0.2678 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7447 -112.1724 -110.0948 1.1039 -1.2595 -0.7648

JOB |

Energies

Energy Value Units
SCF Done: -801.682927441 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3355 0.2678 1.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7447 -112.1724 -110.0948 1.1039 -1.2595 -0.7648

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -801.738696608 Eh

Energy Value Units
HF -801.7386966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4645 -1.2559 0.2656 1.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0782 -111.9705 -110.0243 1.2434 -1.1696 -0.7484

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