GENERAL INFO

Title: 000183459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -686.608433732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 -0.9916 3.4116 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9408 -84.2108 -92.1946 5.4550 -4.3010 5.4106

JOB |

Energies

Energy Value Units
SCF Done: -686.608430460 Eh
Zero-point correction 0.232939 Eh
Thermal correction to Energy 0.247978 Eh
Thermal correction to Enthalpy 0.248922 Eh
Thermal correction to Gibbs Free Energy 0.187772 Eh
Sum of electronic and zero-point Energies -686.375491 Eh
Sum of electronic and thermal Energies -686.360452 Eh
Sum of electronic and thermal Enthalpies -686.359508 Eh
Sum of electronic and thermal Free Energies -686.420658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6399 0.4204 -3.5191 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8310 -82.5794 -94.2725 -4.7049 4.5791 3.6810

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