GENERAL INFO

Title: Dimpropyridaz_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348962
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: -972.841528506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 2.9620 8.0237 8.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5731 -170.0508 -127.9350 6.3431 2.5964 10.4010

JOB |

Energies

Energy Value Units
SCF Done: -972.841528506 Eh
Zero-point correction 0.379248 Eh
Thermal correction to Energy 0.401283 Eh
Thermal correction to Enthalpy 0.402227 Eh
Thermal correction to Gibbs Free Energy 0.327742 Eh
Sum of electronic and zero-point Energies -972.462281 Eh
Sum of electronic and thermal Energies -972.440246 Eh
Sum of electronic and thermal Enthalpies -972.439302 Eh
Sum of electronic and thermal Free Energies -972.513786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 2.9620 8.0237 8.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5731 -170.0508 -127.9350 6.3431 2.5964 10.4010

JOB |

Energies

Energy Value Units
SCF Done: -972.841528506 Eh

Energy Value Units
HF -972.8415285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 2.9620 8.0237 8.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5731 -170.0508 -127.9350 6.3431 2.5964 10.4010

JOB |

Energies

Energy Value Units
SCF Done: -972.841528506 Eh

Energy Value Units
HF -972.8415285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 2.9620 8.0237 8.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5731 -170.0508 -127.9350 6.3431 2.5964 10.4010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.905908974 Eh

Energy Value Units
HF -972.905909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 2.9556 7.8965 8.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6292 -169.2091 -127.6333 6.3311 2.6193 10.0771

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