GENERAL INFO

Title: 000242520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.721700419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4757 0.1235 -0.1673 5.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0159 -89.2621 -97.1676 -13.2859 -4.7554 1.7493

JOB |

Energies

Energy Value Units
SCF Done: -819.721697083 Eh
Zero-point correction 0.232831 Eh
Thermal correction to Energy 0.248522 Eh
Thermal correction to Enthalpy 0.249467 Eh
Thermal correction to Gibbs Free Energy 0.189469 Eh
Sum of electronic and zero-point Energies -819.488866 Eh
Sum of electronic and thermal Energies -819.473175 Eh
Sum of electronic and thermal Enthalpies -819.472231 Eh
Sum of electronic and thermal Free Energies -819.532228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4658 -0.3440 -0.1799 5.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9997 -87.1294 -97.1378 -11.7260 -4.6151 2.1919

Report data Creative Commons License
This HTML file Creative Commons License