GENERAL INFO

Title: TBD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65353
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C7H13N3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -438.822315124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6164 3.7887 1.2277 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6700 -61.5518 -62.1155 -5.3429 1.0056 -0.4807

JOB |

Energies

Energy Value Units
SCF Done: -438.822315124 Eh
Zero-point correction 0.206942 Eh
Thermal correction to Energy 0.218814 Eh
Thermal correction to Enthalpy 0.219932 Eh
Thermal correction to Gibbs Free Energy 0.165255 Eh
Sum of electronic and zero-point Energies -438.615373 Eh
Sum of electronic and thermal Energies -438.603501 Eh
Sum of electronic and thermal Enthalpies -438.602383 Eh
Sum of electronic and thermal Free Energies -438.657060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6164 3.7887 1.2277 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6700 -61.5518 -62.1155 -5.3429 1.0056 -0.4807

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