GENERAL INFO

Title: 000029555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -836.702590137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 2.1251 0.1317 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5873 -114.5917 -87.0850 0.0326 0.0088 -1.6276

JOB |

Energies

Energy Value Units
SCF Done: -836.702605884 Eh
Zero-point correction 0.226536 Eh
Thermal correction to Energy 0.241447 Eh
Thermal correction to Enthalpy 0.242391 Eh
Thermal correction to Gibbs Free Energy 0.183780 Eh
Sum of electronic and zero-point Energies -836.476070 Eh
Sum of electronic and thermal Energies -836.461159 Eh
Sum of electronic and thermal Enthalpies -836.460215 Eh
Sum of electronic and thermal Free Energies -836.518826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -0.0059 -2.1293 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5878 -86.9893 -115.0943 0.0028 -0.0051 -0.1599

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