GENERAL INFO

Title: 000259406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.042917198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5442 -2.5360 1.7245 3.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7612 -88.3942 -104.3602 6.5346 -19.3690 3.6301

JOB |

Energies

Energy Value Units
SCF Done: -839.042899188 Eh
Zero-point correction 0.271389 Eh
Thermal correction to Energy 0.289172 Eh
Thermal correction to Enthalpy 0.290116 Eh
Thermal correction to Gibbs Free Energy 0.223646 Eh
Sum of electronic and zero-point Energies -838.771510 Eh
Sum of electronic and thermal Energies -838.753727 Eh
Sum of electronic and thermal Enthalpies -838.752783 Eh
Sum of electronic and thermal Free Energies -838.819253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 -2.2748 1.6700 3.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4594 -86.9988 -103.9982 4.4769 -19.6715 1.6943

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