GENERAL INFO

Title: 000123194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91514
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: -761.659135899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6637 3.2331 0.6969 9.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2221 -93.6543 -94.5906 -4.8929 -1.2561 0.3314

JOB |

Energies

Energy Value Units
SCF Done: -761.659089319 Eh
Zero-point correction 0.235379 Eh
Thermal correction to Energy 0.250379 Eh
Thermal correction to Enthalpy 0.251324 Eh
Thermal correction to Gibbs Free Energy 0.193237 Eh
Sum of electronic and zero-point Energies -761.423710 Eh
Sum of electronic and thermal Energies -761.408710 Eh
Sum of electronic and thermal Enthalpies -761.407766 Eh
Sum of electronic and thermal Free Energies -761.465853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6368 -3.3770 0.0057 9.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4296 -93.4425 -94.6854 4.5313 -0.0572 0.0132

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