GENERAL INFO

Title: 000048559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -761.792234708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5446 -0.2612 0.1344 1.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8213 -92.5536 -103.7243 6.6210 -2.4793 -1.8145

JOB |

Energies

Energy Value Units
SCF Done: -761.792167836 Eh
Zero-point correction 0.235832 Eh
Thermal correction to Energy 0.252625 Eh
Thermal correction to Enthalpy 0.253569 Eh
Thermal correction to Gibbs Free Energy 0.190288 Eh
Sum of electronic and zero-point Energies -761.556336 Eh
Sum of electronic and thermal Energies -761.539543 Eh
Sum of electronic and thermal Enthalpies -761.538599 Eh
Sum of electronic and thermal Free Energies -761.601880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5634 -0.0976 -0.1230 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4662 -93.8884 -103.8858 -6.8663 -2.2011 0.9725

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