GENERAL INFO

Title: 000258286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO6
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: -1008.09295090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 -0.5779 -0.0408 2.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7238 -121.8875 -117.5025 -10.0230 0.2971 -0.1359

JOB |

Energies

Energy Value Units
SCF Done: -1008.09294815 Eh
Zero-point correction 0.244472 Eh
Thermal correction to Energy 0.262973 Eh
Thermal correction to Enthalpy 0.263917 Eh
Thermal correction to Gibbs Free Energy 0.196082 Eh
Sum of electronic and zero-point Energies -1007.848476 Eh
Sum of electronic and thermal Energies -1007.829975 Eh
Sum of electronic and thermal Enthalpies -1007.829031 Eh
Sum of electronic and thermal Free Energies -1007.896866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0984 -0.5713 0.0241 2.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2261 -121.8434 -117.5025 10.2344 0.2791 0.0291

Report data Creative Commons License
This HTML file Creative Commons License