GENERAL INFO

Title: 000044456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 2
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: -857.287133421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4713 -4.7172 -2.6906 5.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0295 -109.2042 -104.0217 -17.6578 -11.3427 -7.5164

JOB |

Energies

Energy Value Units
SCF Done: -857.287084770 Eh
Zero-point correction 0.291715 Eh
Thermal correction to Energy 0.309658 Eh
Thermal correction to Enthalpy 0.310602 Eh
Thermal correction to Gibbs Free Energy 0.243816 Eh
Sum of electronic and zero-point Energies -856.995370 Eh
Sum of electronic and thermal Energies -856.977427 Eh
Sum of electronic and thermal Enthalpies -856.976483 Eh
Sum of electronic and thermal Free Energies -857.043269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3171 3.9034 3.8718 5.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6969 -101.1364 -111.3978 12.5377 15.4012 -6.5931

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