GENERAL INFO

Title: 000270914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172399
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: -894.177599330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7744 -2.4598 0.3497 9.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3188 -110.6784 -122.8693 1.7217 -7.0003 5.0097

JOB |

Energies

Energy Value Units
SCF Done: -894.177590398 Eh
Zero-point correction 0.276089 Eh
Thermal correction to Energy 0.293632 Eh
Thermal correction to Enthalpy 0.294576 Eh
Thermal correction to Gibbs Free Energy 0.227275 Eh
Sum of electronic and zero-point Energies -893.901501 Eh
Sum of electronic and thermal Energies -893.883959 Eh
Sum of electronic and thermal Enthalpies -893.883015 Eh
Sum of electronic and thermal Free Energies -893.950315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7941 2.4110 -0.1060 9.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6103 -111.4814 -122.6588 -1.4217 5.6068 5.9095

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