GENERAL INFO

Title: 000205567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.184483241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4618 -1.9558 -4.6897 9.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3250 -107.4829 -114.0117 0.3839 -19.9950 1.2821

JOB |

Energies

Energy Value Units
SCF Done: -914.184465968 Eh
Zero-point correction 0.277696 Eh
Thermal correction to Energy 0.295128 Eh
Thermal correction to Enthalpy 0.296072 Eh
Thermal correction to Gibbs Free Energy 0.230477 Eh
Sum of electronic and zero-point Energies -913.906770 Eh
Sum of electronic and thermal Energies -913.889338 Eh
Sum of electronic and thermal Enthalpies -913.888394 Eh
Sum of electronic and thermal Free Energies -913.953989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7736 -4.2271 -1.7885 9.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5305 -110.7682 -107.6851 17.0880 -1.1013 2.1266

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