GENERAL INFO

Title: 000258314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -708.137050637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2859 0.0053 0.4291 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7416 -92.5010 -105.6347 -1.0840 -2.5416 0.4268

JOB |

Energies

Energy Value Units
SCF Done: -708.137048253 Eh
Zero-point correction 0.303922 Eh
Thermal correction to Energy 0.320807 Eh
Thermal correction to Enthalpy 0.321751 Eh
Thermal correction to Gibbs Free Energy 0.256682 Eh
Sum of electronic and zero-point Energies -707.833126 Eh
Sum of electronic and thermal Energies -707.816241 Eh
Sum of electronic and thermal Enthalpies -707.815297 Eh
Sum of electronic and thermal Free Energies -707.880366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2793 0.0074 0.4768 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6704 -92.4869 -105.7396 -0.8297 3.1758 -0.3438

Report data Creative Commons License
This HTML file Creative Commons License