GENERAL INFO

Title: 000042104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 1
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: -782.127718353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -1.0841 -1.7914 2.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4241 -83.2244 -105.1224 -1.7847 6.4974 5.1675

JOB |

Energies

Energy Value Units
SCF Done: -782.127732640 Eh
Zero-point correction 0.286931 Eh
Thermal correction to Energy 0.304037 Eh
Thermal correction to Enthalpy 0.304982 Eh
Thermal correction to Gibbs Free Energy 0.240934 Eh
Sum of electronic and zero-point Energies -781.840802 Eh
Sum of electronic and thermal Energies -781.823695 Eh
Sum of electronic and thermal Enthalpies -781.822751 Eh
Sum of electronic and thermal Free Energies -781.886798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7375 1.1543 1.7756 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2721 -82.7273 -105.3815 0.0766 -6.7849 4.6208

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