GENERAL INFO

Title: 000212655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125275
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: -799.878630043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 0.1993 1.6165 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8360 -110.7671 -94.1080 1.9943 -8.4310 11.2885

JOB |

Energies

Energy Value Units
SCF Done: -799.878671458 Eh
Zero-point correction 0.243712 Eh
Thermal correction to Energy 0.259888 Eh
Thermal correction to Enthalpy 0.260832 Eh
Thermal correction to Gibbs Free Energy 0.200022 Eh
Sum of electronic and zero-point Energies -799.634960 Eh
Sum of electronic and thermal Energies -799.618783 Eh
Sum of electronic and thermal Enthalpies -799.617839 Eh
Sum of electronic and thermal Free Energies -799.678649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1880 -1.5560 -0.3082 1.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5473 -96.6339 -107.9542 -8.5778 -0.6169 13.5868

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