GENERAL INFO

Title: 000239185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.877433922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3582 1.5683 -0.6300 2.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9412 -102.7255 -101.7041 -18.7586 5.6053 -2.6205

JOB |

Energies

Energy Value Units
SCF Done: -836.877473730 Eh
Zero-point correction 0.241547 Eh
Thermal correction to Energy 0.258356 Eh
Thermal correction to Enthalpy 0.259301 Eh
Thermal correction to Gibbs Free Energy 0.194884 Eh
Sum of electronic and zero-point Energies -836.635927 Eh
Sum of electronic and thermal Energies -836.619117 Eh
Sum of electronic and thermal Enthalpies -836.618173 Eh
Sum of electronic and thermal Free Energies -836.682590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3838 -1.6664 0.0939 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7140 -100.4398 -103.3611 19.1148 0.1762 -2.6230

Report data Creative Commons License
This HTML file Creative Commons License