GENERAL INFO

Title: Dimpropyridaz_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348971
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: -972.814285841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2900 0.9021 2.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440

JOB |

Energies

Energy Value Units
SCF Done: -972.814285841 Eh
Zero-point correction 0.378987 Eh
Thermal correction to Energy 0.401345 Eh
Thermal correction to Enthalpy 0.402289 Eh
Thermal correction to Gibbs Free Energy 0.325903 Eh
Sum of electronic and zero-point Energies -972.435299 Eh
Sum of electronic and thermal Energies -972.412941 Eh
Sum of electronic and thermal Enthalpies -972.411997 Eh
Sum of electronic and thermal Free Energies -972.488383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2900 0.9021 2.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440

JOB |

Energies

Energy Value Units
SCF Done: -972.814285840 Eh

Energy Value Units
HF -972.8142858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2900 0.9021 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440

JOB |

Energies

Energy Value Units
SCF Done: -972.814285840 Eh

Energy Value Units
HF -972.8142858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2900 0.9021 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4913 -155.3697 -133.9685 -0.3005 -11.2909 7.3440

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.880522741 Eh

Energy Value Units
HF -972.8805227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 -2.2111 0.8814 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8503 -154.4458 -133.5921 -0.3184 -11.0251 7.0396

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