GENERAL INFO

Title: Dimpropyridaz_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348960
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -972.840355917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 -2.6946 4.9697 6.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887

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Energies

Energy Value Units
SCF Done: -972.840355917 Eh
Zero-point correction 0.378648 Eh
Thermal correction to Energy 0.400995 Eh
Thermal correction to Enthalpy 0.401939 Eh
Thermal correction to Gibbs Free Energy 0.325789 Eh
Sum of electronic and zero-point Energies -972.461708 Eh
Sum of electronic and thermal Energies -972.439361 Eh
Sum of electronic and thermal Enthalpies -972.438417 Eh
Sum of electronic and thermal Free Energies -972.514567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 -2.6946 4.9697 6.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887

JOB |

Energies

Energy Value Units
SCF Done: -972.840355917 Eh

Energy Value Units
HF -972.8403559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 -2.6946 4.9697 6.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887

JOB |

Energies

Energy Value Units
SCF Done: -972.840355917 Eh

Energy Value Units
HF -972.8403559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 -2.6946 4.9697 6.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7464 -172.2463 -132.3248 -7.4812 -5.8350 5.9887

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.904904262 Eh

Energy Value Units
HF -972.9049043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9998 -2.6002 4.8462 6.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6738 -171.1848 -132.0167 -7.1871 -5.8339 5.8642

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