GENERAL INFO

Title: 000234207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3
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: -837.933408483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5844 -0.4277 0.3621 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2961 -105.8821 -105.2686 -5.4658 4.2380 -4.9119

JOB |

Energies

Energy Value Units
SCF Done: -837.933411768 Eh
Zero-point correction 0.249264 Eh
Thermal correction to Energy 0.266430 Eh
Thermal correction to Enthalpy 0.267374 Eh
Thermal correction to Gibbs Free Energy 0.201292 Eh
Sum of electronic and zero-point Energies -837.684148 Eh
Sum of electronic and thermal Energies -837.666981 Eh
Sum of electronic and thermal Enthalpies -837.666037 Eh
Sum of electronic and thermal Free Energies -837.732120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5987 0.4563 0.0457 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3834 -101.4348 -109.9597 -6.7840 -0.2940 2.1908

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