GENERAL INFO

Title: 000252523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O4
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: -1296.25706378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4916 3.1573 -1.1817 3.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4684 -119.5446 -112.8011 -9.2875 3.6321 -1.6077

JOB |

Energies

Energy Value Units
SCF Done: -1296.25704914 Eh
Zero-point correction 0.231901 Eh
Thermal correction to Energy 0.249975 Eh
Thermal correction to Enthalpy 0.250920 Eh
Thermal correction to Gibbs Free Energy 0.183205 Eh
Sum of electronic and zero-point Energies -1296.025148 Eh
Sum of electronic and thermal Energies -1296.007074 Eh
Sum of electronic and thermal Enthalpies -1296.006130 Eh
Sum of electronic and thermal Free Energies -1296.073844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 3.3336 0.1141 3.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1342 -117.7945 -114.4710 10.2295 0.6571 3.0545

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