GENERAL INFO

Title: 000247089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151204
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: -837.919940226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 -1.6269 0.6553 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8023 -115.1657 -107.7558 -5.7933 0.8001 5.4559

JOB |

Energies

Energy Value Units
SCF Done: -837.919934988 Eh
Zero-point correction 0.249265 Eh
Thermal correction to Energy 0.266470 Eh
Thermal correction to Enthalpy 0.267414 Eh
Thermal correction to Gibbs Free Energy 0.201603 Eh
Sum of electronic and zero-point Energies -837.670670 Eh
Sum of electronic and thermal Energies -837.653465 Eh
Sum of electronic and thermal Enthalpies -837.652521 Eh
Sum of electronic and thermal Free Energies -837.718332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 -1.6354 -0.6520 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9640 -115.0168 -107.7281 6.1881 0.9518 -5.4089

Report data Creative Commons License
This HTML file Creative Commons License