GENERAL INFO

Title: 000059148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 3
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: -837.808649527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4891 -5.6343 -1.3323 11.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2900 -106.0652 -105.2788 10.8253 -0.0098 -0.2443

JOB |

Energies

Energy Value Units
SCF Done: -837.808633499 Eh
Zero-point correction 0.249768 Eh
Thermal correction to Energy 0.266447 Eh
Thermal correction to Enthalpy 0.267391 Eh
Thermal correction to Gibbs Free Energy 0.204456 Eh
Sum of electronic and zero-point Energies -837.558865 Eh
Sum of electronic and thermal Energies -837.542186 Eh
Sum of electronic and thermal Enthalpies -837.541242 Eh
Sum of electronic and thermal Free Energies -837.604177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4935 5.7812 0.0711 11.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0964 -106.0472 -105.1999 -11.2750 3.0591 0.3146

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