GENERAL INFO

Title: 000291587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4
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: -838.160806343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8051 2.2190 0.5791 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2765 -101.0086 -101.9089 -7.7220 6.4313 -12.1872

JOB |

Energies

Energy Value Units
SCF Done: -838.160736247 Eh
Zero-point correction 0.262570 Eh
Thermal correction to Energy 0.280700 Eh
Thermal correction to Enthalpy 0.281644 Eh
Thermal correction to Gibbs Free Energy 0.215336 Eh
Sum of electronic and zero-point Energies -837.898166 Eh
Sum of electronic and thermal Energies -837.880036 Eh
Sum of electronic and thermal Enthalpies -837.879092 Eh
Sum of electronic and thermal Free Energies -837.945400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8718 -2.1609 -0.2743 4.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3386 -103.8225 -99.2486 6.1544 -7.6469 -11.9668

Report data Creative Commons License
This HTML file Creative Commons License