GENERAL INFO

Title: 000267307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.904271403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 -1.6226 2.0583 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2435 -112.1125 -97.0514 -1.0011 2.5001 -6.2917

JOB |

Energies

Energy Value Units
SCF Done: -820.904256048 Eh
Zero-point correction 0.252441 Eh
Thermal correction to Energy 0.269233 Eh
Thermal correction to Enthalpy 0.270178 Eh
Thermal correction to Gibbs Free Energy 0.207813 Eh
Sum of electronic and zero-point Energies -820.651816 Eh
Sum of electronic and thermal Energies -820.635023 Eh
Sum of electronic and thermal Enthalpies -820.634078 Eh
Sum of electronic and thermal Free Energies -820.696443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2197 -1.5598 2.1103 2.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4215 -112.8486 -96.6306 -0.0536 2.9511 -5.5337

Report data Creative Commons License
This HTML file Creative Commons License