GENERAL INFO

Title: prometon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403080
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O
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: -741.800258328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 4.4742 -0.2696 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9964 -97.5732 -100.0673 2.0613 0.6036 1.3854

JOB |

Energies

Energy Value Units
SCF Done: -741.800258328 Eh
Zero-point correction 0.299056 Eh
Thermal correction to Energy 0.316818 Eh
Thermal correction to Enthalpy 0.317762 Eh
Thermal correction to Gibbs Free Energy 0.252512 Eh
Sum of electronic and zero-point Energies -741.501202 Eh
Sum of electronic and thermal Energies -741.483440 Eh
Sum of electronic and thermal Enthalpies -741.482496 Eh
Sum of electronic and thermal Free Energies -741.547746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 4.4742 -0.2696 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9964 -97.5732 -100.0673 2.0613 0.6036 1.3854

JOB |

Energies

Energy Value Units
SCF Done: -741.800258328 Eh

Energy Value Units
HF -741.8002583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 4.4742 -0.2696 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9964 -97.5732 -100.0673 2.0613 0.6036 1.3854

JOB |

Energies

Energy Value Units
SCF Done: -741.800258328 Eh

Energy Value Units
HF -741.8002583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 4.4742 -0.2696 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9964 -97.5732 -100.0673 2.0613 0.6036 1.3854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.851045404 Eh

Energy Value Units
HF -741.8510454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 4.3350 -0.2576 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2678 -96.8652 -99.8234 2.1453 0.5415 1.2907

Report data Creative Commons License
This HTML file Creative Commons License