GENERAL INFO

Title: 000215065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O2
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: -896.559172036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 -3.5224 0.6363 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9522 -117.3007 -116.6080 4.4118 2.5097 2.5477

JOB |

Energies

Energy Value Units
SCF Done: -896.559173148 Eh
Zero-point correction 0.321324 Eh
Thermal correction to Energy 0.339127 Eh
Thermal correction to Enthalpy 0.340072 Eh
Thermal correction to Gibbs Free Energy 0.275536 Eh
Sum of electronic and zero-point Energies -896.237849 Eh
Sum of electronic and thermal Energies -896.220046 Eh
Sum of electronic and thermal Enthalpies -896.219102 Eh
Sum of electronic and thermal Free Energies -896.283637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7699 -3.4860 0.6714 3.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4709 -117.0334 -116.6593 4.5619 2.3118 2.6091

Report data Creative Commons License
This HTML file Creative Commons License