GENERAL INFO

Title: 000292782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180891
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: -914.195369193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6309 -3.1089 -0.0023 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1117 -106.2424 -112.9105 8.1523 0.0121 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -914.195371641 Eh
Zero-point correction 0.273011 Eh
Thermal correction to Energy 0.291189 Eh
Thermal correction to Enthalpy 0.292133 Eh
Thermal correction to Gibbs Free Energy 0.225596 Eh
Sum of electronic and zero-point Energies -913.922361 Eh
Sum of electronic and thermal Energies -913.904182 Eh
Sum of electronic and thermal Enthalpies -913.903238 Eh
Sum of electronic and thermal Free Energies -913.969776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 3.1111 0.0043 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3926 -105.8637 -112.9106 7.7146 0.0098 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License