GENERAL INFO

Title: 000178843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 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: -1259.19836868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2015 2.9940 -0.3038 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3191 -98.5632 -112.8817 -12.3812 0.5322 -1.8850

JOB |

Energies

Energy Value Units
SCF Done: -1259.19834893 Eh
Zero-point correction 0.231898 Eh
Thermal correction to Energy 0.250469 Eh
Thermal correction to Enthalpy 0.251413 Eh
Thermal correction to Gibbs Free Energy 0.182183 Eh
Sum of electronic and zero-point Energies -1258.966451 Eh
Sum of electronic and thermal Energies -1258.947880 Eh
Sum of electronic and thermal Enthalpies -1258.946936 Eh
Sum of electronic and thermal Free Energies -1259.016166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8370 3.1310 -0.0036 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2755 -94.6162 -113.0949 5.5585 -0.1055 0.0531

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