GENERAL INFO

Title: 000147511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108277
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: -761.725548277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2072 0.7343 0.0381 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6017 -97.9086 -94.4185 10.3398 -2.3816 -0.4494

JOB |

Energies

Energy Value Units
SCF Done: -761.725541141 Eh
Zero-point correction 0.233297 Eh
Thermal correction to Energy 0.250585 Eh
Thermal correction to Enthalpy 0.251530 Eh
Thermal correction to Gibbs Free Energy 0.186352 Eh
Sum of electronic and zero-point Energies -761.492244 Eh
Sum of electronic and thermal Energies -761.474956 Eh
Sum of electronic and thermal Enthalpies -761.474011 Eh
Sum of electronic and thermal Free Energies -761.539190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2103 -0.7250 0.0108 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3279 -97.6080 -94.6884 10.3570 0.0188 0.0878

Report data Creative Commons License
This HTML file Creative Commons License