GENERAL INFO

Title: ferimzone_E_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402567
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: -801.682927444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -1.3354 0.2676 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660

JOB |

Energies

Energy Value Units
SCF Done: -801.682927444 Eh
Zero-point correction 0.304889 Eh
Thermal correction to Energy 0.323810 Eh
Thermal correction to Enthalpy 0.324754 Eh
Thermal correction to Gibbs Free Energy 0.255817 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 -801.427110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -1.3354 0.2676 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660

JOB |

Energies

Energy Value Units
SCF Done: -801.682927444 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -1.3354 0.2676 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660

JOB |

Energies

Energy Value Units
SCF Done: -801.682927444 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -1.3354 0.2676 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7444 -112.1727 -110.0955 -1.1041 1.2604 -0.7660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -801.738696760 Eh

Energy Value Units
HF -801.7386968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4649 -1.2558 0.2653 1.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0780 -111.9709 -110.0249 -1.2435 1.1704 -0.7496

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