GENERAL INFO

Title: 000271668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3
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: -970.540779824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 0.1395 -0.5567 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9068 -124.3225 -126.1890 1.3358 -1.1262 6.7745

JOB |

Energies

Energy Value Units
SCF Done: -970.540775987 Eh
Zero-point correction 0.303285 Eh
Thermal correction to Energy 0.321153 Eh
Thermal correction to Enthalpy 0.322097 Eh
Thermal correction to Gibbs Free Energy 0.256084 Eh
Sum of electronic and zero-point Energies -970.237491 Eh
Sum of electronic and thermal Energies -970.219623 Eh
Sum of electronic and thermal Enthalpies -970.218679 Eh
Sum of electronic and thermal Free Energies -970.284692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 0.1714 -0.5302 1.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9038 -124.4517 -126.1112 1.9500 -0.6102 6.7597

Report data Creative Commons License
This HTML file Creative Commons License