GENERAL INFO

Title: 000299354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.803799256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9293 1.6116 5.5868 5.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1426 -92.6399 -92.7836 -0.0418 5.6707 -2.4328

JOB |

Energies

Energy Value Units
SCF Done: -761.803822009 Eh
Zero-point correction 0.237334 Eh
Thermal correction to Energy 0.253419 Eh
Thermal correction to Enthalpy 0.254363 Eh
Thermal correction to Gibbs Free Energy 0.192063 Eh
Sum of electronic and zero-point Energies -761.566488 Eh
Sum of electronic and thermal Energies -761.550403 Eh
Sum of electronic and thermal Enthalpies -761.549459 Eh
Sum of electronic and thermal Free Energies -761.611759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9743 -2.7020 5.1398 5.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5225 -90.0424 -96.0542 -4.2953 4.8703 -0.0216

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