GENERAL INFO

Title: ferimzone_Z_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402555
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: -801.682927427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3350 0.2675 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7433 -112.1727 -110.0934 1.1035 -1.2568 -0.7637

JOB |

Energies

Energy Value Units
SCF Done: -801.682927427 Eh
Zero-point correction 0.304890 Eh
Thermal correction to Energy 0.323810 Eh
Thermal correction to Enthalpy 0.324754 Eh
Thermal correction to Gibbs Free Energy 0.255818 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 -801.358173 Eh
Sum of electronic and thermal Free Energies -801.427109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3350 0.2675 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7433 -112.1727 -110.0934 1.1035 -1.2568 -0.7637

JOB |

Energies

Energy Value Units
SCF Done: -801.682927427 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3350 0.2675 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7434 -112.1727 -110.0934 1.1036 -1.2568 -0.7637

JOB |

Energies

Energy Value Units
SCF Done: -801.682927427 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -1.3350 0.2675 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7434 -112.1727 -110.0934 1.1036 -1.2568 -0.7637

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -801.738696688 Eh

Energy Value Units
HF -801.7386967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4645 -1.2554 0.2653 1.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0768 -111.9709 -110.0229 1.2430 -1.1671 -0.7474

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