GENERAL INFO

Title: 000258116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161258
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: -837.919015574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8955 0.0059 2.4476 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5728 -102.3217 -110.2727 6.1601 -5.7429 1.5785

JOB |

Energies

Energy Value Units
SCF Done: -837.918966892 Eh
Zero-point correction 0.249600 Eh
Thermal correction to Energy 0.266572 Eh
Thermal correction to Enthalpy 0.267516 Eh
Thermal correction to Gibbs Free Energy 0.202832 Eh
Sum of electronic and zero-point Energies -837.669367 Eh
Sum of electronic and thermal Energies -837.652395 Eh
Sum of electronic and thermal Enthalpies -837.651450 Eh
Sum of electronic and thermal Free Energies -837.716135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8594 0.4465 -2.4641 4.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3684 -101.9270 -110.8886 -5.3868 -6.0221 -0.1649

Report data Creative Commons License
This HTML file Creative Commons License