GENERAL INFO

Title: 000278864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.070103786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1206 -5.8056 0.0857 6.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7866 -113.1043 -122.1191 14.0433 0.1587 1.2032

JOB |

Energies

Energy Value Units
SCF Done: -894.070088629 Eh
Zero-point correction 0.271185 Eh
Thermal correction to Energy 0.289952 Eh
Thermal correction to Enthalpy 0.290896 Eh
Thermal correction to Gibbs Free Energy 0.220773 Eh
Sum of electronic and zero-point Energies -893.798903 Eh
Sum of electronic and thermal Energies -893.780137 Eh
Sum of electronic and thermal Enthalpies -893.779193 Eh
Sum of electronic and thermal Free Energies -893.849315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5810 -5.5335 0.0946 6.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1443 -110.1934 -122.1303 15.1447 -1.2952 0.6831

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