GENERAL INFO

Title: 000171367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 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: -1238.14608101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9140 0.5205 0.0464 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4391 -82.9983 -115.4960 7.7195 0.5395 0.3615

JOB |

Energies

Energy Value Units
SCF Done: -1238.14605244 Eh
Zero-point correction 0.224592 Eh
Thermal correction to Energy 0.241857 Eh
Thermal correction to Enthalpy 0.242801 Eh
Thermal correction to Gibbs Free Energy 0.177013 Eh
Sum of electronic and zero-point Energies -1237.921461 Eh
Sum of electronic and thermal Energies -1237.904196 Eh
Sum of electronic and thermal Enthalpies -1237.903252 Eh
Sum of electronic and thermal Free Energies -1237.969040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 -0.5539 -0.0113 1.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3779 -83.5570 -115.4881 -9.5793 0.0583 0.0119

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