GENERAL INFO

Title: Dimpropyridaz_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348973
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: -972.813906838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3111 -2.7356 2.4494 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2525 -157.0894 -132.3782 -11.2806 -1.7567 5.5871

JOB |

Energies

Energy Value Units
SCF Done: -972.813906838 Eh
Zero-point correction 0.378979 Eh
Thermal correction to Energy 0.401349 Eh
Thermal correction to Enthalpy 0.402294 Eh
Thermal correction to Gibbs Free Energy 0.325802 Eh
Sum of electronic and zero-point Energies -972.434928 Eh
Sum of electronic and thermal Energies -972.412557 Eh
Sum of electronic and thermal Enthalpies -972.411613 Eh
Sum of electronic and thermal Free Energies -972.488105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3111 -2.7356 2.4494 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2526 -157.0894 -132.3782 -11.2806 -1.7567 5.5871

JOB |

Energies

Energy Value Units
SCF Done: -972.813906838 Eh

Energy Value Units
HF -972.8139068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3111 -2.7356 2.4494 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2525 -157.0894 -132.3782 -11.2806 -1.7568 5.5870

JOB |

Energies

Energy Value Units
SCF Done: -972.813906838 Eh

Energy Value Units
HF -972.8139068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3111 -2.7356 2.4494 4.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2525 -157.0894 -132.3782 -11.2806 -1.7568 5.5870

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.880194093 Eh

Energy Value Units
HF -972.8801941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2426 -2.6394 2.3493 4.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0870 -156.0908 -132.0558 -10.8832 -1.8257 5.4659

Report data Creative Commons License
This HTML file Creative Commons License