GENERAL INFO

Title: Dimpropyridaz_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348974
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N5O
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: -972.814285786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -2.2903 0.9017 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4858 -155.3712 -133.9711 -0.3000 -11.2916 7.3379

JOB |

Energies

Energy Value Units
SCF Done: -972.814285785 Eh
Zero-point correction 0.378988 Eh
Thermal correction to Energy 0.401346 Eh
Thermal correction to Enthalpy 0.402290 Eh
Thermal correction to Gibbs Free Energy 0.325905 Eh
Sum of electronic and zero-point Energies -972.435297 Eh
Sum of electronic and thermal Energies -972.412940 Eh
Sum of electronic and thermal Enthalpies -972.411996 Eh
Sum of electronic and thermal Free Energies -972.488381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -2.2903 0.9017 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4858 -155.3712 -133.9711 -0.3000 -11.2916 7.3379

JOB |

Energies

Energy Value Units
SCF Done: -972.814285785 Eh

Energy Value Units
HF -972.8142858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -2.2903 0.9017 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4858 -155.3712 -133.9711 -0.3000 -11.2916 7.3379

JOB |

Energies

Energy Value Units
SCF Done: -972.814285785 Eh

Energy Value Units
HF -972.8142858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -2.2903 0.9017 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4858 -155.3712 -133.9711 -0.3000 -11.2916 7.3379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.880523321 Eh

Energy Value Units
HF -972.8805233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 -2.2115 0.8810 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8450 -154.4473 -133.5946 -0.3178 -11.0258 7.0337

Report data Creative Commons License
This HTML file Creative Commons License