GENERAL INFO

Title: 000272291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -838.931768090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4626 1.0593 2.0629 6.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7996 -111.6844 -99.9231 8.1818 -1.6405 0.9410

JOB |

Energies

Energy Value Units
SCF Done: -838.931823708 Eh
Zero-point correction 0.272214 Eh
Thermal correction to Energy 0.288322 Eh
Thermal correction to Enthalpy 0.289266 Eh
Thermal correction to Gibbs Free Energy 0.226641 Eh
Sum of electronic and zero-point Energies -838.659610 Eh
Sum of electronic and thermal Energies -838.643502 Eh
Sum of electronic and thermal Enthalpies -838.642558 Eh
Sum of electronic and thermal Free Energies -838.705183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3698 2.2875 1.1570 6.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6945 -106.6120 -105.1697 4.1326 -7.2092 5.5792

Report data Creative Commons License
This HTML file Creative Commons License