GENERAL INFO

Title: 000213517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.506776416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5551 0.3218 -3.9559 4.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2296 -73.7164 -93.7745 3.2012 -6.3196 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -706.506805882 Eh
Zero-point correction 0.220402 Eh
Thermal correction to Energy 0.235976 Eh
Thermal correction to Enthalpy 0.236920 Eh
Thermal correction to Gibbs Free Energy 0.176759 Eh
Sum of electronic and zero-point Energies -706.286404 Eh
Sum of electronic and thermal Energies -706.270830 Eh
Sum of electronic and thermal Enthalpies -706.269886 Eh
Sum of electronic and thermal Free Energies -706.330047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4379 0.3326 3.9994 4.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8883 -74.6462 -95.0040 -2.8660 -6.2133 0.3464

Report data Creative Commons License
This HTML file Creative Commons License