GENERAL INFO

Title: 000215333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127446
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: -837.942722337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4955 -2.1325 -0.8904 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2445 -103.1030 -119.2531 -1.6514 8.3772 7.9011

JOB |

Energies

Energy Value Units
SCF Done: -837.942735182 Eh
Zero-point correction 0.252826 Eh
Thermal correction to Energy 0.268359 Eh
Thermal correction to Enthalpy 0.269303 Eh
Thermal correction to Gibbs Free Energy 0.209823 Eh
Sum of electronic and zero-point Energies -837.689909 Eh
Sum of electronic and thermal Energies -837.674376 Eh
Sum of electronic and thermal Enthalpies -837.673432 Eh
Sum of electronic and thermal Free Energies -837.732912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4798 2.2022 -0.7947 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3932 -102.6929 -119.8360 -1.3446 -8.0469 -7.5070

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