GENERAL INFO

Title: 000033074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -839.013734994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4477 3.4257 3.7751 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3369 -105.3365 -105.8738 -12.7500 -10.3841 2.7263

JOB |

Energies

Energy Value Units
SCF Done: -839.013712043 Eh
Zero-point correction 0.272341 Eh
Thermal correction to Energy 0.289294 Eh
Thermal correction to Enthalpy 0.290238 Eh
Thermal correction to Gibbs Free Energy 0.224941 Eh
Sum of electronic and zero-point Energies -838.741371 Eh
Sum of electronic and thermal Energies -838.724418 Eh
Sum of electronic and thermal Enthalpies -838.723474 Eh
Sum of electronic and thermal Free Energies -838.788771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1470 -5.2149 0.4127 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2150 -104.6211 -107.8560 -16.5619 -2.7797 -0.2930

Report data Creative Commons License
This HTML file Creative Commons License