GENERAL INFO

Title: 000280824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176320
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: -761.726233081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7613 0.9665 -0.4652 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7491 -89.5048 -96.7204 -5.8295 5.4402 0.2170

JOB |

Energies

Energy Value Units
SCF Done: -761.726212335 Eh
Zero-point correction 0.234854 Eh
Thermal correction to Energy 0.251936 Eh
Thermal correction to Enthalpy 0.252880 Eh
Thermal correction to Gibbs Free Energy 0.188989 Eh
Sum of electronic and zero-point Energies -761.491358 Eh
Sum of electronic and thermal Energies -761.474276 Eh
Sum of electronic and thermal Enthalpies -761.473332 Eh
Sum of electronic and thermal Free Energies -761.537224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8504 -0.4922 0.7654 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9898 -91.3684 -96.3166 0.6354 -5.4181 -2.2641

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