GENERAL INFO

Title: Dimpropyridaz_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348970
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: -972.813881285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 -2.4406 -1.3271 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6947 -155.4665 -130.6639 7.8024 15.4393 -7.5738

JOB |

Energies

Energy Value Units
SCF Done: -972.813881286 Eh
Zero-point correction 0.378971 Eh
Thermal correction to Energy 0.401337 Eh
Thermal correction to Enthalpy 0.402281 Eh
Thermal correction to Gibbs Free Energy 0.325875 Eh
Sum of electronic and zero-point Energies -972.434910 Eh
Sum of electronic and thermal Energies -972.412545 Eh
Sum of electronic and thermal Enthalpies -972.411601 Eh
Sum of electronic and thermal Free Energies -972.488006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 -2.4406 -1.3271 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6947 -155.4665 -130.6639 7.8024 15.4393 -7.5738

JOB |

Energies

Energy Value Units
SCF Done: -972.813881285 Eh

Energy Value Units
HF -972.8138813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 -2.4406 -1.3271 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6947 -155.4665 -130.6639 7.8024 15.4393 -7.5738

JOB |

Energies

Energy Value Units
SCF Done: -972.813881285 Eh

Energy Value Units
HF -972.8138813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 -2.4406 -1.3271 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6947 -155.4665 -130.6639 7.8024 15.4393 -7.5738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.880117274 Eh

Energy Value Units
HF -972.8801173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3091 -2.3510 -1.2877 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8913 -154.5730 -130.3574 7.5373 15.0210 -7.2708

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