GENERAL INFO

Title: 000218321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -762.947566865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2496 -0.1009 -1.0395 2.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7792 -94.8237 -92.6839 16.4814 4.1515 2.2880

JOB |

Energies

Energy Value Units
SCF Done: -762.947575716 Eh
Zero-point correction 0.262319 Eh
Thermal correction to Energy 0.277336 Eh
Thermal correction to Enthalpy 0.278281 Eh
Thermal correction to Gibbs Free Energy 0.218130 Eh
Sum of electronic and zero-point Energies -762.685257 Eh
Sum of electronic and thermal Energies -762.670239 Eh
Sum of electronic and thermal Enthalpies -762.669295 Eh
Sum of electronic and thermal Free Energies -762.729446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2591 0.0880 1.0207 2.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4446 -96.1622 -93.2583 -17.3636 -2.5819 2.3093

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