GENERAL INFO

Title: 000230563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.811999073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9276 -3.9842 -1.4394 8.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2947 -88.2689 -89.6048 -5.1512 -16.4081 -0.3514

JOB |

Energies

Energy Value Units
SCF Done: -761.811994741 Eh
Zero-point correction 0.237976 Eh
Thermal correction to Energy 0.254345 Eh
Thermal correction to Enthalpy 0.255289 Eh
Thermal correction to Gibbs Free Energy 0.190586 Eh
Sum of electronic and zero-point Energies -761.574019 Eh
Sum of electronic and thermal Energies -761.557650 Eh
Sum of electronic and thermal Enthalpies -761.556705 Eh
Sum of electronic and thermal Free Energies -761.621409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6270 2.5162 -0.1910 8.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8112 -86.1342 -88.3586 0.9735 10.5777 2.7855

Report data Creative Commons License
This HTML file Creative Commons License