GENERAL INFO

Title: 000207439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.072199660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9046 3.3986 0.3760 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1741 -100.8531 -106.4561 -2.1907 -0.4504 1.1892

JOB |

Energies

Energy Value Units
SCF Done: -839.072210785 Eh
Zero-point correction 0.273107 Eh
Thermal correction to Energy 0.290212 Eh
Thermal correction to Enthalpy 0.291156 Eh
Thermal correction to Gibbs Free Energy 0.225994 Eh
Sum of electronic and zero-point Energies -838.799103 Eh
Sum of electronic and thermal Energies -838.781999 Eh
Sum of electronic and thermal Enthalpies -838.781055 Eh
Sum of electronic and thermal Free Energies -838.846217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9427 3.3758 -0.2705 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8066 -101.3112 -106.5112 2.0027 -0.2683 -1.1288

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