GENERAL INFO

Title: 000115524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -763.047481642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 0.2449 -1.0937 1.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9199 -103.9182 -92.8114 0.1435 -0.9122 -2.7592

JOB |

Energies

Energy Value Units
SCF Done: -763.047503765 Eh
Zero-point correction 0.262779 Eh
Thermal correction to Energy 0.278286 Eh
Thermal correction to Enthalpy 0.279231 Eh
Thermal correction to Gibbs Free Energy 0.219626 Eh
Sum of electronic and zero-point Energies -762.784725 Eh
Sum of electronic and thermal Energies -762.769217 Eh
Sum of electronic and thermal Enthalpies -762.768273 Eh
Sum of electronic and thermal Free Energies -762.827878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4583 -0.1696 1.1213 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2101 -104.2351 -92.5586 -0.0182 0.6597 -1.9886

Report data Creative Commons License
This HTML file Creative Commons License