GENERAL INFO

Title: 000207698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1184.01220552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -2.9019 1.6806 3.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0455 -108.9019 -108.7160 9.6682 -8.6003 -2.0030

JOB |

Energies

Energy Value Units
SCF Done: -1184.01215718 Eh
Zero-point correction 0.227906 Eh
Thermal correction to Energy 0.245916 Eh
Thermal correction to Enthalpy 0.246860 Eh
Thermal correction to Gibbs Free Energy 0.179787 Eh
Sum of electronic and zero-point Energies -1183.784251 Eh
Sum of electronic and thermal Energies -1183.766241 Eh
Sum of electronic and thermal Enthalpies -1183.765297 Eh
Sum of electronic and thermal Free Energies -1183.832370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 3.3634 0.1965 3.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2341 -101.3473 -110.8019 16.5139 -0.4580 -0.8449

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