GENERAL INFO

Title: 000232155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.907595189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5885 0.7014 0.3164 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4528 -101.0101 -108.6391 3.8012 0.1469 -2.8855

JOB |

Energies

Energy Value Units
SCF Done: -837.907588614 Eh
Zero-point correction 0.250904 Eh
Thermal correction to Energy 0.267453 Eh
Thermal correction to Enthalpy 0.268397 Eh
Thermal correction to Gibbs Free Energy 0.203853 Eh
Sum of electronic and zero-point Energies -837.656684 Eh
Sum of electronic and thermal Energies -837.640136 Eh
Sum of electronic and thermal Enthalpies -837.639192 Eh
Sum of electronic and thermal Free Energies -837.703736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4358 -0.9333 -0.4287 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9948 -101.1375 -109.3310 -1.1430 -0.3467 -1.6642

Report data Creative Commons License
This HTML file Creative Commons License