GENERAL INFO

Title: 000297293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.813273489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4748 -0.6458 0.9560 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2281 -90.2518 -104.0627 -1.2321 -2.1204 1.9129

JOB |

Energies

Energy Value Units
SCF Done: -799.813287545 Eh
Zero-point correction 0.246091 Eh
Thermal correction to Energy 0.261093 Eh
Thermal correction to Enthalpy 0.262037 Eh
Thermal correction to Gibbs Free Energy 0.202662 Eh
Sum of electronic and zero-point Energies -799.567196 Eh
Sum of electronic and thermal Energies -799.552195 Eh
Sum of electronic and thermal Enthalpies -799.551250 Eh
Sum of electronic and thermal Free Energies -799.610625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 0.6459 0.9546 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4651 -90.2714 -104.1835 -1.3406 1.8375 -1.6944

Report data Creative Commons License
This HTML file Creative Commons License