GENERAL INFO

Title: ferimzone_Z_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402556
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: -801.682927449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 -1.3353 0.2676 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659

JOB |

Energies

Energy Value Units
SCF Done: -801.682927449 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 0.255821 Eh
Sum of electronic and zero-point Energies -801.378037 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 -801.427106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 -1.3353 0.2676 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7437 -112.1723 -110.0959 1.1041 -1.2622 -0.7659

JOB |

Energies

Energy Value Units
SCF Done: -801.682927449 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 -1.3353 0.2676 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659

JOB |

Energies

Energy Value Units
SCF Done: -801.682927449 Eh

Energy Value Units
HF -801.6829274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 -1.3353 0.2676 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7438 -112.1723 -110.0959 1.1041 -1.2622 -0.7659

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -801.738696424 Eh

Energy Value Units
HF -801.7386964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4647 -1.2557 0.2653 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0773 -111.9705 -110.0253 1.2435 -1.1723 -0.7495

Report data Creative Commons License
This HTML file Creative Commons License