GENERAL INFO

Title: 000234514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138131
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: -839.125091643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6113 0.9759 3.7272 5.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1816 -98.5915 -111.6204 3.8123 -1.0242 -1.5316

JOB |

Energies

Energy Value Units
SCF Done: -839.125148924 Eh
Zero-point correction 0.273301 Eh
Thermal correction to Energy 0.290375 Eh
Thermal correction to Enthalpy 0.291319 Eh
Thermal correction to Gibbs Free Energy 0.222603 Eh
Sum of electronic and zero-point Energies -838.851847 Eh
Sum of electronic and thermal Energies -838.834774 Eh
Sum of electronic and thermal Enthalpies -838.833830 Eh
Sum of electronic and thermal Free Energies -838.902546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4483 -3.9468 0.6512 5.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0415 -109.0824 -99.9790 0.2082 1.3028 5.0841

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