GENERAL INFO

Title: 000289058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4
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: -839.377038773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8878 -3.4889 -1.1999 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4062 -102.5965 -111.4141 -5.3844 -2.9469 8.1539

JOB |

Energies

Energy Value Units
SCF Done: -839.377043789 Eh
Zero-point correction 0.285792 Eh
Thermal correction to Energy 0.304836 Eh
Thermal correction to Enthalpy 0.305780 Eh
Thermal correction to Gibbs Free Energy 0.237069 Eh
Sum of electronic and zero-point Energies -839.091252 Eh
Sum of electronic and thermal Energies -839.072208 Eh
Sum of electronic and thermal Enthalpies -839.071264 Eh
Sum of electronic and thermal Free Energies -839.139974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7634 3.6217 1.0952 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1159 -103.3043 -111.1995 4.4823 4.2461 8.0143

Report data Creative Commons License
This HTML file Creative Commons License