GENERAL INFO

Title: Dimpropyridaz_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348972
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: -972.813702701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -2.6500 2.4751 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7825 -155.8682 -128.1935 15.5053 1.6233 5.6669

JOB |

Energies

Energy Value Units
SCF Done: -972.813702701 Eh
Zero-point correction 0.378990 Eh
Thermal correction to Energy 0.401354 Eh
Thermal correction to Enthalpy 0.402298 Eh
Thermal correction to Gibbs Free Energy 0.325935 Eh
Sum of electronic and zero-point Energies -972.434713 Eh
Sum of electronic and thermal Energies -972.412349 Eh
Sum of electronic and thermal Enthalpies -972.411405 Eh
Sum of electronic and thermal Free Energies -972.487767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -2.6500 2.4752 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7826 -155.8682 -128.1935 15.5053 1.6233 5.6669

JOB |

Energies

Energy Value Units
SCF Done: -972.813702701 Eh

Energy Value Units
HF -972.8137027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -2.6500 2.4751 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7825 -155.8682 -128.1935 15.5053 1.6233 5.6669

JOB |

Energies

Energy Value Units
SCF Done: -972.813702701 Eh

Energy Value Units
HF -972.8137027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4468 -2.6500 2.4751 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7825 -155.8682 -128.1935 15.5053 1.6233 5.6669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.879959179 Eh

Energy Value Units
HF -972.8799592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3783 -2.5507 2.3790 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4631 -154.9384 -127.9623 14.9775 1.6844 5.5403

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