GENERAL INFO

Title: 000201921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2 O 2
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: -1222.12425652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 -1.0023 2.2676 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3487 -110.5032 -109.9998 16.5951 2.3362 6.6725

JOB |

Energies

Energy Value Units
SCF Done: -1222.12431831 Eh
Zero-point correction 0.235959 Eh
Thermal correction to Energy 0.253062 Eh
Thermal correction to Enthalpy 0.254006 Eh
Thermal correction to Gibbs Free Energy 0.188704 Eh
Sum of electronic and zero-point Energies -1221.888359 Eh
Sum of electronic and thermal Energies -1221.871257 Eh
Sum of electronic and thermal Enthalpies -1221.870312 Eh
Sum of electronic and thermal Free Energies -1221.935614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 0.4244 2.4732 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8521 -100.4874 -113.5147 13.0507 3.9059 -5.0038

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