GENERAL INFO

Title: 000237608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144375
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: -836.966506054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3024 -3.2543 2.6817 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2313 -97.9902 -102.7607 -2.7391 -4.7607 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -836.966511936 Eh
Zero-point correction 0.242631 Eh
Thermal correction to Energy 0.259569 Eh
Thermal correction to Enthalpy 0.260513 Eh
Thermal correction to Gibbs Free Energy 0.197142 Eh
Sum of electronic and zero-point Energies -836.723881 Eh
Sum of electronic and thermal Energies -836.706943 Eh
Sum of electronic and thermal Enthalpies -836.705999 Eh
Sum of electronic and thermal Free Energies -836.769370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 3.8904 1.3555 4.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6896 -99.8639 -100.9745 -3.7973 7.1633 -2.1335

Report data Creative Commons License
This HTML file Creative Commons License