GENERAL INFO

Title: 000264616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162669
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: -914.159038800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4157 5.9474 -0.9942 6.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7270 -110.4665 -121.2018 12.0399 33.3492 -1.6970

JOB |

Energies

Energy Value Units
SCF Done: -914.158993734 Eh
Zero-point correction 0.273860 Eh
Thermal correction to Energy 0.293478 Eh
Thermal correction to Enthalpy 0.294422 Eh
Thermal correction to Gibbs Free Energy 0.221480 Eh
Sum of electronic and zero-point Energies -913.885134 Eh
Sum of electronic and thermal Energies -913.865516 Eh
Sum of electronic and thermal Enthalpies -913.864571 Eh
Sum of electronic and thermal Free Energies -913.937514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5175 3.8133 4.6173 6.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3634 -111.4814 -114.5088 -30.0502 16.1548 1.8638

Report data Creative Commons License
This HTML file Creative Commons License