GENERAL INFO

Title: 000053433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33363
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: -761.767501064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7239 -0.0658 3.5869 5.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9772 -92.0794 -95.7687 -4.6945 4.9070 -2.5726

JOB |

Energies

Energy Value Units
SCF Done: -761.767517216 Eh
Zero-point correction 0.238619 Eh
Thermal correction to Energy 0.254346 Eh
Thermal correction to Enthalpy 0.255290 Eh
Thermal correction to Gibbs Free Energy 0.192456 Eh
Sum of electronic and zero-point Energies -761.528898 Eh
Sum of electronic and thermal Energies -761.513171 Eh
Sum of electronic and thermal Enthalpies -761.512227 Eh
Sum of electronic and thermal Free Energies -761.575061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7108 -2.8404 2.2139 5.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7708 -92.0758 -95.6827 -6.6285 -1.7171 1.6895

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